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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 04:31:01 UTC

HMDB ID

HMDB0000785

Secondary Accession Numbers

HMDB00785

Metabolite Identification

Common Name

N-Acetyl-7-O-acetylneuraminic acid

Description

N-Acetyl-7-O-acetylneuraminic acid is a component of glycoprotein- and glycolipid-bound sialic acids present in the human erythrocyte membrane (RBC). (PMID: 12527384 ). N-Acetyl-7-O-acetylneuraminic acid has been detected in basaliomas and normal human skin. (PMID: 11180001 ). Determination of N-Acetyl-7-O-acetylneuraminic acid in human serum has been obtained by fluorometric high-performance liquid chromatography. (PMID: 2757191 ).

Structure

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

HMDB0000785
     RDKit          3D
N-Acetyl-7-O-acetylneuraminic acid
 45 45  0  0  0  0  0  0  0  0999 V2000
   -0.6638   -3.9079   -1.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9389   -2.7017   -0.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3645   -2.9361    0.5895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7474   -1.3742   -1.0717 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0435   -0.2956   -0.1968 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2398    0.4590   -0.8031 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2229   -0.4083   -1.2185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7039    1.4195    0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5409    2.3193    0.6169 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2811    3.1126   -0.4854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9454    3.1176    1.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2150    2.5510    2.8775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0314    4.4969    1.7357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4014    1.6073    0.9744 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0154    0.7263   -0.0213 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3865    0.2720    0.2295 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7476   -0.6224   -0.8379 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7561   -0.3219   -1.7419 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1507   -1.2135   -2.8447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3505    0.7839   -1.5853 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7024   -0.3411    1.5448 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0830   -1.5149    1.8536 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5823    0.6079    2.7139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075    0.0128    3.8206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0277   -4.5839   -0.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2622   -3.6831   -2.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6475   -4.4391   -1.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3970   -1.2861   -2.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4003   -0.6459    0.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8441    1.0861   -1.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1119   -0.5736   -2.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0200    0.8118    1.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5109    2.0787   -0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9864    3.0688   -1.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4452    5.0186    1.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0370    1.3481   -0.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0669    1.1439    0.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8237   -2.0294   -2.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2454   -1.6612   -3.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7381   -0.6528   -3.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8126   -0.5824    1.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6612   -2.0822    2.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1601    1.5180    2.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5180    0.8300    2.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9483   -0.5331    3.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  6
  9 11  1  0
 11 12  2  0
 11 13  1  0
  9 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 16 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 15  5  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  5 29  1  1
  6 30  1  6
  7 31  1  0
  8 32  1  0
  8 33  1  0
 10 34  1  0
 13 35  1  0
 15 36  1  6
 16 37  1  6
 19 38  1  0
 19 39  1  0
 19 40  1  0
 21 41  1  6
 22 42  1  0
 23 43  1  0
 23 44  1  0
 24 45  1  0
M  END

N-Acetyl-7-O-acetylneuraminic acid .mol
  Mrv1652305231920112D          

 24 24  0  0  0  0            999 V2000
   -1.5210   -1.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2389   -1.1526    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0513   -1.0094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2389   -0.3276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5244    0.0849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5244    0.9099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1901    1.3224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2389    1.3224    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2389    2.1474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9533    0.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9533    0.0849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1901   -0.3276    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9046    0.0849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1901   -1.1526    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9046   -1.5651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5244   -1.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9907   -2.5599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3335   -2.0711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1901    2.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5244    2.5599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9046    2.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6190   -0.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6190   -1.1526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3335    0.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
  2 16  1  0  0  0  0
  1 17  2  0  0  0  0
  1 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
  7 19  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 13 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0000785

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H21NO10/c1-5(16)14-9-7(18)3-13(22,12(20)21)24-11(9)10(8(19)4-15)23-6(2)17/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>
DUOKWMWKFGDUDQ-GRRZBWEESA-N

> <FORMULA>
C13H21NO10

> <MOLECULAR_WEIGHT>
351.3065

> <EXACT_MASS>
351.116545897

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
31.724227784820727

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.28

> <JCHEM_LOGP>
-3.122812108666666

> <ALOGPS_LOGS>
-0.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.110863168010248

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.974491308373494

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3427564220072616

> <JCHEM_POLAR_SURFACE_AREA>
182.85

> <JCHEM_REFRACTIVITY>
72.93289999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.41e+02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0000785
     RDKit          3D
N-Acetyl-7-O-acetylneuraminic acid
 45 45  0  0  0  0  0  0  0  0999 V2000
   -0.6638   -3.9079   -1.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9389   -2.7017   -0.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3645   -2.9361    0.5895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7474   -1.3742   -1.0717 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0435   -0.2956   -0.1968 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2398    0.4590   -0.8031 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2229   -0.4083   -1.2185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7039    1.4195    0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5409    2.3193    0.6169 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2811    3.1126   -0.4854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9454    3.1176    1.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2150    2.5510    2.8775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0314    4.4969    1.7357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4014    1.6073    0.9744 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0154    0.7263   -0.0213 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3865    0.2720    0.2295 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7476   -0.6224   -0.8379 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7561   -0.3219   -1.7419 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1507   -1.2135   -2.8447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3505    0.7839   -1.5853 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7024   -0.3411    1.5448 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0830   -1.5149    1.8536 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5823    0.6079    2.7139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075    0.0128    3.8206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0277   -4.5839   -0.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2622   -3.6831   -2.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6475   -4.4391   -1.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3970   -1.2861   -2.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4003   -0.6459    0.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8441    1.0861   -1.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1119   -0.5736   -2.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0200    0.8118    1.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5109    2.0787   -0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9864    3.0688   -1.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4452    5.0186    1.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0370    1.3481   -0.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0669    1.1439    0.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8237   -2.0294   -2.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2454   -1.6612   -3.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7381   -0.6528   -3.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8126   -0.5824    1.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6612   -2.0822    2.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1601    1.5180    2.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5180    0.8300    2.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9483   -0.5331    3.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  6
  9 11  1  0
 11 12  2  0
 11 13  1  0
  9 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 16 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 15  5  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  5 29  1  1
  6 30  1  6
  7 31  1  0
  8 32  1  0
  8 33  1  0
 10 34  1  0
 13 35  1  0
 15 36  1  6
 16 37  1  6
 19 38  1  0
 19 39  1  0
 19 40  1  0
 21 41  1  6
 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    MOLECULE: N-Acetyl-7-O-acetylneuraminic acid .mol           
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-MAY-19         0                                  
HETATM    1  C   UNK     0      -2.839  -3.599   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.313  -2.152   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.829  -1.884   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -2.313  -0.612   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.979   0.158   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.979   1.698   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.355   2.468   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.313   2.468   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.313   4.008   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -3.646   1.698   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.646   0.158   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.355  -0.612   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       1.689   0.158   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       0.355  -2.152   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.689  -2.922   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.979  -2.922   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.849  -4.778   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -4.356  -3.866   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.355   4.008   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.979   4.778   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.689   4.778   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.022  -0.612   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.022  -2.152   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.356   0.158   0.000  0.00  0.00           C+0
CONECT    1    2   17   18                                                  
CONECT    2    1    3    4   16                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6   19                                                       
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10                                                            
CONECT   12    5   13   14                                                  
CONECT   13   12   22                                                       
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14    2                                                       
CONECT   17    1                                                            
CONECT   18    1                                                            
CONECT   19   20   21    7                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   23   24   13                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   48    0
END

COMPND    HMDB0000785
HETATM    1  C1  UNL     1      -0.664  -3.908  -1.414  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.939  -2.702  -0.592  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.365  -2.936   0.590  1.00  0.00           O  
HETATM    4  N1  UNL     1      -0.747  -1.374  -1.072  1.00  0.00           N  
HETATM    5  C3  UNL     1      -1.044  -0.296  -0.197  1.00  0.00           C  
HETATM    6  C4  UNL     1      -2.240   0.459  -0.803  1.00  0.00           C  
HETATM    7  O2  UNL     1      -3.223  -0.408  -1.218  1.00  0.00           O  
HETATM    8  C5  UNL     1      -2.704   1.420   0.268  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.541   2.319   0.617  1.00  0.00           C  
HETATM   10  O3  UNL     1      -1.281   3.113  -0.485  1.00  0.00           O  
HETATM   11  C7  UNL     1      -1.945   3.118   1.801  1.00  0.00           C  
HETATM   12  O4  UNL     1      -2.215   2.551   2.877  1.00  0.00           O  
HETATM   13  O5  UNL     1      -2.031   4.497   1.736  1.00  0.00           O  
HETATM   14  O6  UNL     1      -0.401   1.607   0.974  1.00  0.00           O  
HETATM   15  C8  UNL     1       0.015   0.726  -0.021  1.00  0.00           C  
HETATM   16  C9  UNL     1       1.387   0.272   0.230  1.00  0.00           C  
HETATM   17  O7  UNL     1       1.748  -0.622  -0.838  1.00  0.00           O  
HETATM   18  C10 UNL     1       2.756  -0.322  -1.742  1.00  0.00           C  
HETATM   19  C11 UNL     1       3.151  -1.214  -2.845  1.00  0.00           C  
HETATM   20  O8  UNL     1       3.351   0.784  -1.585  1.00  0.00           O  
HETATM   21  C12 UNL     1       1.702  -0.341   1.545  1.00  0.00           C  
HETATM   22  O9  UNL     1       1.083  -1.515   1.854  1.00  0.00           O  
HETATM   23  C13 UNL     1       1.582   0.608   2.714  1.00  0.00           C  
HETATM   24  O10 UNL     1       2.207   0.013   3.821  1.00  0.00           O  
HETATM   25  H1  UNL     1      -0.028  -4.584  -0.810  1.00  0.00           H  
HETATM   26  H2  UNL     1      -0.262  -3.683  -2.401  1.00  0.00           H  
HETATM   27  H3  UNL     1      -1.648  -4.439  -1.528  1.00  0.00           H  
HETATM   28  H4  UNL     1      -0.397  -1.286  -2.049  1.00  0.00           H  
HETATM   29  H5  UNL     1      -1.400  -0.646   0.791  1.00  0.00           H  
HETATM   30  H6  UNL     1      -1.844   1.086  -1.642  1.00  0.00           H  
HETATM   31  H7  UNL     1      -3.112  -0.574  -2.195  1.00  0.00           H  
HETATM   32  H8  UNL     1      -3.020   0.812   1.137  1.00  0.00           H  
HETATM   33  H9  UNL     1      -3.511   2.079  -0.115  1.00  0.00           H  
HETATM   34  H10 UNL     1      -1.986   3.069  -1.169  1.00  0.00           H  
HETATM   35  H11 UNL     1      -1.445   5.019   1.118  1.00  0.00           H  
HETATM   36  H12 UNL     1       0.037   1.348  -0.966  1.00  0.00           H  
HETATM   37  H13 UNL     1       2.067   1.144   0.117  1.00  0.00           H  
HETATM   38  H14 UNL     1       3.824  -2.029  -2.461  1.00  0.00           H  
HETATM   39  H15 UNL     1       2.245  -1.661  -3.289  1.00  0.00           H  
HETATM   40  H16 UNL     1       3.738  -0.653  -3.591  1.00  0.00           H  
HETATM   41  H17 UNL     1       2.813  -0.582   1.501  1.00  0.00           H  
HETATM   42  H18 UNL     1       1.661  -2.082   2.449  1.00  0.00           H  
HETATM   43  H19 UNL     1       2.160   1.518   2.458  1.00  0.00           H  
HETATM   44  H20 UNL     1       0.518   0.830   2.949  1.00  0.00           H  
HETATM   45  H21 UNL     1       2.948  -0.533   3.486  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3    3    4
CONECT    4    5   28
CONECT    5    6   15   29
CONECT    6    7    8   30
CONECT    7   31
CONECT    8    9   32   33
CONECT    9   10   11   14
CONECT   10   34
CONECT   11   12   12   13
CONECT   13   35
CONECT   14   15
CONECT   15   16   36
CONECT   16   17   21   37
CONECT   17   18
CONECT   18   19   20   20
CONECT   19   38   39   40
CONECT   21   22   23   41
CONECT   22   42
CONECT   23   24   43   44
CONECT   24   45
END

HMDB0000785
     RDKit          3D
N-Acetyl-7-O-acetylneuraminic acid
 45 45  0  0  0  0  0  0  0  0999 V2000
   -0.6638   -3.9079   -1.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9389   -2.7017   -0.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3645   -2.9361    0.5895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7474   -1.3742   -1.0717 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0435   -0.2956   -0.1968 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2398    0.4590   -0.8031 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2229   -0.4083   -1.2185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7039    1.4195    0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5409    2.3193    0.6169 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2811    3.1126   -0.4854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9454    3.1176    1.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2150    2.5510    2.8775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0314    4.4969    1.7357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4014    1.6073    0.9744 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0154    0.7263   -0.0213 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3865    0.2720    0.2295 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7476   -0.6224   -0.8379 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7561   -0.3219   -1.7419 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1507   -1.2135   -2.8447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3505    0.7839   -1.5853 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7024   -0.3411    1.5448 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0830   -1.5149    1.8536 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5823    0.6079    2.7139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075    0.0128    3.8206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0277   -4.5839   -0.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2622   -3.6831   -2.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6475   -4.4391   -1.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3970   -1.2861   -2.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4003   -0.6459    0.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8441    1.0861   -1.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1119   -0.5736   -2.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0200    0.8118    1.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5109    2.0787   -0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9864    3.0688   -1.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4452    5.0186    1.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0370    1.3481   -0.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0669    1.1439    0.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8237   -2.0294   -2.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2454   -1.6612   -3.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7381   -0.6528   -3.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8126   -0.5824    1.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6612   -2.0822    2.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1601    1.5180    2.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5180    0.8300    2.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9483   -0.5331    3.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  6
  9 11  1  0
 11 12  2  0
 11 13  1  0
  9 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 16 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 15  5  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  5 29  1  1
  6 30  1  6
  7 31  1  0
  8 32  1  0
  8 33  1  0
 10 34  1  0
 13 35  1  0
 15 36  1  6
 16 37  1  6
 19 38  1  0
 19 39  1  0
 19 40  1  0
 21 41  1  6
 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-7-O-acetylneuraminate	Generator
7-Acetate 5-(acetylamino)-3,5-dideoxy-D-glycero-D-galacto-2-nonulosonate	HMDB
7-Acetate 5-(acetylamino)-3,5-dideoxy-D-glycero-D-galacto-2-nonulosonic acid	HMDB
7-Acetate 5-acetamido-3,5-dideoxy-D-glycero-D-galacto-nonulosonate	HMDB
7-Acetate 5-acetamido-3,5-dideoxy-D-glycero-D-galacto-nonulosonic acid	HMDB
7-O-Acetyl-N-acetylneuraminate	HMDB
7-O-Acetyl-N-acetylneuraminic acid	HMDB
Neu5,7ac2	HMDB
(2S,4S,5R,6R)-6-[(1R,2R)-1-(Acetyloxy)-2,3-dihydroxypropyl]-2,4-dihydroxy-5-[(1-hydroxyethylidene)amino]oxane-2-carboxylate	HMDB

Chemical Formula

C₁₃H₂₁NO₁₀

Average Molecular Weight

351.3065

Monoisotopic Molecular Weight

351.116545897

IUPAC Name

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

Traditional Name

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

CAS Registry Number

18529-63-0

SMILES

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

InChI Identifier

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

DUOKWMWKFGDUDQ-GRRZBWEESA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acylneuraminic acids. These are neuraminic acids carrying an N-acyl substituent.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

N-acylneuraminic acids

Alternative Parents

Substituents

N-acylneuraminic acid
Neuraminic acid
C-glucuronide
C-glycosyl compound
Glycosyl compound
Alpha-hydroxy acid
Dicarboxylic acid or derivatives
Hydroxy acid
Oxane
Pyran
Acetamide
Carboxamide group
Carboxylic acid ester
Hemiacetal
Secondary carboxylic acid amide
Secondary alcohol
Organoheterocyclic compound
Carboxylic acid
Carboxylic acid derivative
Oxacycle
Organic oxide
Organic nitrogen compound
Organopnictogen compound
Carbonyl group
Hydrocarbon derivative
Alcohol
Organonitrogen compound
Primary alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Cytoplasm (HMDB: HMDB0000785)

Source

Endogenous

Endogenous (HMDB: HMDB0000785)

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

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

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

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

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

Equine

Horse (FooDB: FOOD00378)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	1000000 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	141 g/L	ALOGPS
logP	-2.3	ALOGPS
logP	-3.1	ChemAxon
logS	-0.4	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	31.72 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]+	178.088	31661259
DarkChem	[M-H]-	173.107	31661259
AllCCS	[M+H]+	178.554	32859911
AllCCS	[M-H]-	177.575	32859911
DeepCCS	[M+H]+	177.366	30932474
DeepCCS	[M-H]-	174.97	30932474
DeepCCS	[M-2H]-	208.037	30932474
DeepCCS	[M+Na]+	183.278	30932474
AllCCS	[M+H]+	178.6	32859911
AllCCS	[M+H-H2O]+	175.7	32859911
AllCCS	[M+NH4]+	181.2	32859911
AllCCS	[M+Na]+	182.0	32859911
AllCCS	[M-H]-	177.6	32859911
AllCCS	[M+Na-2H]-	177.6	32859911
AllCCS	[M+HCOO]-	177.7	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.	1.74 minutes	32390414
Predicted by Siyang on May 30, 2022	11.609 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	8.47 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	328.6 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1011.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	237.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	38.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	163.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	66.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	276.6 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	272.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	757.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	632.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	78.3 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	1165.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	216.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	241.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	578.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	331.6 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	472.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-Acetyl-7-O-acetylneuraminic acid	CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(O[C@H]1[C@H](OC(C)=O)[C@H](O)CO)C(O)=O	3975.8	Standard polar	33892256
N-Acetyl-7-O-acetylneuraminic acid	CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(O[C@H]1[C@H](OC(C)=O)[C@H](O)CO)C(O)=O	2431.3	Standard non polar	33892256
N-Acetyl-7-O-acetylneuraminic acid	CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(O[C@H]1[C@H](OC(C)=O)[C@H](O)CO)C(O)=O	2790.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-Acetyl-7-O-acetylneuraminic acid,1TMS,isomer #1	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O)(C(=O)O)O[C@H]1[C@H](OC(C)=O)[C@H](O)CO	2518.2	Semi standard non polar	33892256
N-Acetyl-7-O-acetylneuraminic acid,1TMS,isomer #2	CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](OC(C)=O)[C@H](O)CO	2545.8	Semi standard non polar	33892256
N-Acetyl-7-O-acetylneuraminic acid,1TMS,isomer #3	CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@H](OC(C)=O)[C@@H](CO)O[Si](C)(C)C	2532.3	Semi standard non polar	33892256
N-Acetyl-7-O-acetylneuraminic acid,1TMS,isomer #4	CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@H](OC(C)=O)[C@H](O)CO[Si](C)(C)C	2523.1	Semi standard non polar	33892256
N-Acetyl-7-O-acetylneuraminic acid,1TMS,isomer #5	CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](OC(C)=O)[C@H](O)CO	2515.5	Semi standard non polar	33892256
N-Acetyl-7-O-acetylneuraminic acid,1TMS,isomer #6	CC(=O)O[C@H]([C@H](O)CO)[C@@H]1O[C@](O)(C(=O)O)C[C@H](O)[C@H]1N(C(C)=O)[Si](C)(C)C	2542.2	Semi standard non polar	33892256
N-Acetyl-7-O-acetylneuraminic acid,2TMS,isomer #1	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](OC(C)=O)[C@H](O)CO	2543.2	Semi standard non polar	33892256
N-Acetyl-7-O-acetylneuraminic acid,2TMS,isomer #10	CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](OC(C)=O)[C@@H](CO)O[Si](C)(C)C	2554.0	Semi standard non polar	33892256
N-Acetyl-7-O-acetylneuraminic acid,2TMS,isomer #11	CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@H](OC(C)=O)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C	2520.8	Semi standard non polar	33892256
N-Acetyl-7-O-acetylneuraminic acid,2TMS,isomer #12	CC(=O)O[C@H]([C@@H](CO)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	2531.7	Semi standard non polar	33892256
N-Acetyl-7-O-acetylneuraminic acid,2TMS,isomer #13	CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](OC(C)=O)[C@H](O)CO[Si](C)(C)C	2547.7	Semi standard non polar	33892256
N-Acetyl-7-O-acetylneuraminic acid,2TMS,isomer #14	CC(=O)O[C@H]([C@H](O)CO[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	2531.3	Semi standard non polar	33892256
N-Acetyl-7-O-acetylneuraminic acid,2TMS,isomer #15	CC(=O)O[C@H]([C@H](O)CO)[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	2507.4	Semi standard non polar	33892256
N-Acetyl-7-O-acetylneuraminic acid,2TMS,isomer #2	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](OC(C)=O)[C@H](O)CO	2527.9	Semi standard non polar	33892256
N-Acetyl-7-O-acetylneuraminic acid,2TMS,isomer #3	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O)(C(=O)O)O[C@H]1[C@H](OC(C)=O)[C@@H](CO)O[Si](C)(C)C	2532.2	Semi standard non polar	33892256
N-Acetyl-7-O-acetylneuraminic acid,2TMS,isomer #4	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O)(C(=O)O)O[C@H]1[C@H](OC(C)=O)[C@H](O)CO[Si](C)(C)C	2528.7	Semi standard non polar	33892256
N-Acetyl-7-O-acetylneuraminic acid,2TMS,isomer #5	CC(=O)O[C@H]([C@H](O)CO)[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	2545.8	Semi standard non polar	33892256
N-Acetyl-7-O-acetylneuraminic acid,2TMS,isomer #6	CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](OC(C)=O)[C@H](O)CO	2523.1	Semi standard non polar	33892256
N-Acetyl-7-O-acetylneuraminic acid,2TMS,isomer #7	CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](OC(C)=O)[C@@H](CO)O[Si](C)(C)C	2576.6	Semi standard non polar	33892256
N-Acetyl-7-O-acetylneuraminic acid,2TMS,isomer #8	CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](OC(C)=O)[C@H](O)CO[Si](C)(C)C	2565.7	Semi standard non polar	33892256
N-Acetyl-7-O-acetylneuraminic acid,2TMS,isomer #9	CC(=O)O[C@H]([C@H](O)CO)[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	2548.8	Semi standard non polar	33892256
N-Acetyl-7-O-acetylneuraminic acid,3TMS,isomer #1	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](OC(C)=O)[C@H](O)CO	2537.0	Semi standard non polar	33892256
N-Acetyl-7-O-acetylneuraminic acid,3TMS,isomer #10	CC(=O)O[C@H]([C@H](O)CO[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	2562.5	Semi standard non polar	33892256
N-Acetyl-7-O-acetylneuraminic acid,3TMS,isomer #11	CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](OC(C)=O)[C@@H](CO)O[Si](C)(C)C	2567.6	Semi standard non polar	33892256
N-Acetyl-7-O-acetylneuraminic acid,3TMS,isomer #12	CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](OC(C)=O)[C@H](O)CO[Si](C)(C)C	2566.2	Semi standard non polar	33892256
N-Acetyl-7-O-acetylneuraminic acid,3TMS,isomer #13	CC(=O)O[C@H]([C@H](O)CO)[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	2526.1	Semi standard non polar	33892256
N-Acetyl-7-O-acetylneuraminic acid,3TMS,isomer #14	CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](OC(C)=O)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C	2576.7	Semi standard non polar	33892256
N-Acetyl-7-O-acetylneuraminic acid,3TMS,isomer #15	CC(=O)O[C@H]([C@@H](CO)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	2573.7	Semi standard non polar	33892256
N-Acetyl-7-O-acetylneuraminic acid,3TMS,isomer #16	CC(=O)O[C@H]([C@H](O)CO[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	2576.5	Semi standard non polar	33892256
N-Acetyl-7-O-acetylneuraminic acid,3TMS,isomer #17	CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](OC(C)=O)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C	2564.3	Semi standard non polar	33892256
N-Acetyl-7-O-acetylneuraminic acid,3TMS,isomer #18	CC(=O)O[C@H]([C@@H](CO)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	2532.5	Semi standard non polar	33892256
N-Acetyl-7-O-acetylneuraminic acid,3TMS,isomer #19	CC(=O)O[C@H]([C@@H](CO[Si](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	2540.2	Semi standard non polar	33892256
N-Acetyl-7-O-acetylneuraminic acid,3TMS,isomer #2	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](OC(C)=O)[C@@H](CO)O[Si](C)(C)C	2583.9	Semi standard non polar	33892256
N-Acetyl-7-O-acetylneuraminic acid,3TMS,isomer #20	CC(=O)O[C@H]([C@H](O)CO[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	2534.3	Semi standard non polar	33892256
N-Acetyl-7-O-acetylneuraminic acid,3TMS,isomer #3	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](OC(C)=O)[C@H](O)CO[Si](C)(C)C	2576.3	Semi standard non polar	33892256
N-Acetyl-7-O-acetylneuraminic acid,3TMS,isomer #4	CC(=O)O[C@H]([C@H](O)CO)[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	2563.6	Semi standard non polar	33892256
N-Acetyl-7-O-acetylneuraminic acid,3TMS,isomer #5	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](OC(C)=O)[C@@H](CO)O[Si](C)(C)C	2569.5	Semi standard non polar	33892256
N-Acetyl-7-O-acetylneuraminic acid,3TMS,isomer #6	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](OC(C)=O)[C@H](O)CO[Si](C)(C)C	2564.8	Semi standard non polar	33892256
N-Acetyl-7-O-acetylneuraminic acid,3TMS,isomer #7	CC(=O)O[C@H]([C@H](O)CO)[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	2541.4	Semi standard non polar	33892256
N-Acetyl-7-O-acetylneuraminic acid,3TMS,isomer #8	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O)(C(=O)O)O[C@H]1[C@H](OC(C)=O)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C	2529.8	Semi standard non polar	33892256
N-Acetyl-7-O-acetylneuraminic acid,3TMS,isomer #9	CC(=O)O[C@H]([C@@H](CO)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	2563.4	Semi standard non polar	33892256
N-Acetyl-7-O-acetylneuraminic acid,4TMS,isomer #1	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](OC(C)=O)[C@@H](CO)O[Si](C)(C)C	2567.3	Semi standard non polar	33892256
N-Acetyl-7-O-acetylneuraminic acid,4TMS,isomer #10	CC(=O)O[C@H]([C@@H](CO[Si](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	2565.7	Semi standard non polar	33892256
N-Acetyl-7-O-acetylneuraminic acid,4TMS,isomer #11	CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](OC(C)=O)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C	2567.1	Semi standard non polar	33892256
N-Acetyl-7-O-acetylneuraminic acid,4TMS,isomer #12	CC(=O)O[C@H]([C@@H](CO)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	2563.2	Semi standard non polar	33892256
N-Acetyl-7-O-acetylneuraminic acid,4TMS,isomer #13	CC(=O)O[C@H]([C@H](O)CO[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	2563.3	Semi standard non polar	33892256
N-Acetyl-7-O-acetylneuraminic acid,4TMS,isomer #14	CC(=O)O[C@H]([C@@H](CO[Si](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	2587.7	Semi standard non polar	33892256
N-Acetyl-7-O-acetylneuraminic acid,4TMS,isomer #15	CC(=O)O[C@H]([C@@H](CO[Si](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	2546.1	Semi standard non polar	33892256
N-Acetyl-7-O-acetylneuraminic acid,4TMS,isomer #2	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](OC(C)=O)[C@H](O)CO[Si](C)(C)C	2563.4	Semi standard non polar	33892256
N-Acetyl-7-O-acetylneuraminic acid,4TMS,isomer #3	CC(=O)O[C@H]([C@H](O)CO)[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	2561.0	Semi standard non polar	33892256
N-Acetyl-7-O-acetylneuraminic acid,4TMS,isomer #4	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](OC(C)=O)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C	2577.6	Semi standard non polar	33892256
N-Acetyl-7-O-acetylneuraminic acid,4TMS,isomer #5	CC(=O)O[C@H]([C@@H](CO)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	2596.9	Semi standard non polar	33892256
N-Acetyl-7-O-acetylneuraminic acid,4TMS,isomer #6	CC(=O)O[C@H]([C@H](O)CO[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	2591.8	Semi standard non polar	33892256
N-Acetyl-7-O-acetylneuraminic acid,4TMS,isomer #7	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](OC(C)=O)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C	2561.3	Semi standard non polar	33892256
N-Acetyl-7-O-acetylneuraminic acid,4TMS,isomer #8	CC(=O)O[C@H]([C@@H](CO)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	2565.4	Semi standard non polar	33892256
N-Acetyl-7-O-acetylneuraminic acid,4TMS,isomer #9	CC(=O)O[C@H]([C@H](O)CO[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	2565.6	Semi standard non polar	33892256
N-Acetyl-7-O-acetylneuraminic acid,5TMS,isomer #1	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](OC(C)=O)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C	2550.2	Semi standard non polar	33892256
N-Acetyl-7-O-acetylneuraminic acid,5TMS,isomer #2	CC(=O)O[C@H]([C@@H](CO)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	2593.2	Semi standard non polar	33892256
N-Acetyl-7-O-acetylneuraminic acid,5TMS,isomer #3	CC(=O)O[C@H]([C@H](O)CO[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	2580.7	Semi standard non polar	33892256
N-Acetyl-7-O-acetylneuraminic acid,5TMS,isomer #4	CC(=O)O[C@H]([C@@H](CO[Si](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	2609.8	Semi standard non polar	33892256
N-Acetyl-7-O-acetylneuraminic acid,5TMS,isomer #5	CC(=O)O[C@H]([C@@H](CO[Si](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	2575.6	Semi standard non polar	33892256
N-Acetyl-7-O-acetylneuraminic acid,5TMS,isomer #6	CC(=O)O[C@H]([C@@H](CO[Si](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	2578.0	Semi standard non polar	33892256
N-Acetyl-7-O-acetylneuraminic acid,6TMS,isomer #1	CC(=O)O[C@H]([C@@H](CO[Si](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	2629.2	Semi standard non polar	33892256
N-Acetyl-7-O-acetylneuraminic acid,6TMS,isomer #1	CC(=O)O[C@H]([C@@H](CO[Si](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	2700.4	Standard non polar	33892256
N-Acetyl-7-O-acetylneuraminic acid,6TMS,isomer #1	CC(=O)O[C@H]([C@@H](CO[Si](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	2964.7	Standard polar	33892256
N-Acetyl-7-O-acetylneuraminic acid,1TBDMS,isomer #1	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@](O)(C(=O)O)O[C@H]1[C@H](OC(C)=O)[C@H](O)CO	2744.9	Semi standard non polar	33892256
N-Acetyl-7-O-acetylneuraminic acid,1TBDMS,isomer #2	CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O)O[C@H]1[C@H](OC(C)=O)[C@H](O)CO	2771.1	Semi standard non polar	33892256
N-Acetyl-7-O-acetylneuraminic acid,1TBDMS,isomer #3	CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@H](OC(C)=O)[C@@H](CO)O[Si](C)(C)C(C)(C)C	2773.8	Semi standard non polar	33892256
N-Acetyl-7-O-acetylneuraminic acid,1TBDMS,isomer #4	CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@H](OC(C)=O)[C@H](O)CO[Si](C)(C)C(C)(C)C	2771.9	Semi standard non polar	33892256
N-Acetyl-7-O-acetylneuraminic acid,1TBDMS,isomer #5	CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1[C@H](OC(C)=O)[C@H](O)CO	2770.1	Semi standard non polar	33892256
N-Acetyl-7-O-acetylneuraminic acid,1TBDMS,isomer #6	CC(=O)O[C@H]([C@H](O)CO)[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	2762.1	Semi standard non polar	33892256
N-Acetyl-7-O-acetylneuraminic acid,2TBDMS,isomer #1	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O)O[C@H]1[C@H](OC(C)=O)[C@H](O)CO	2993.4	Semi standard non polar	33892256
N-Acetyl-7-O-acetylneuraminic acid,2TBDMS,isomer #10	CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1[C@H](OC(C)=O)[C@@H](CO)O[Si](C)(C)C(C)(C)C	3025.9	Semi standard non polar	33892256
N-Acetyl-7-O-acetylneuraminic acid,2TBDMS,isomer #11	CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@H](OC(C)=O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2991.3	Semi standard non polar	33892256
N-Acetyl-7-O-acetylneuraminic acid,2TBDMS,isomer #12	CC(=O)O[C@H]([C@@H](CO)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	2976.4	Semi standard non polar	33892256
N-Acetyl-7-O-acetylneuraminic acid,2TBDMS,isomer #13	CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1[C@H](OC(C)=O)[C@H](O)CO[Si](C)(C)C(C)(C)C	3034.5	Semi standard non polar	33892256
N-Acetyl-7-O-acetylneuraminic acid,2TBDMS,isomer #14	CC(=O)O[C@H]([C@H](O)CO[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	2987.6	Semi standard non polar	33892256
N-Acetyl-7-O-acetylneuraminic acid,2TBDMS,isomer #15	CC(=O)O[C@H]([C@H](O)CO)[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	2970.7	Semi standard non polar	33892256
N-Acetyl-7-O-acetylneuraminic acid,2TBDMS,isomer #2	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@](O)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1[C@H](OC(C)=O)[C@H](O)CO	3006.0	Semi standard non polar	33892256
N-Acetyl-7-O-acetylneuraminic acid,2TBDMS,isomer #3	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@](O)(C(=O)O)O[C@H]1[C@H](OC(C)=O)[C@@H](CO)O[Si](C)(C)C(C)(C)C	2987.4	Semi standard non polar	33892256
N-Acetyl-7-O-acetylneuraminic acid,2TBDMS,isomer #4	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@](O)(C(=O)O)O[C@H]1[C@H](OC(C)=O)[C@H](O)CO[Si](C)(C)C(C)(C)C	2998.7	Semi standard non polar	33892256
N-Acetyl-7-O-acetylneuraminic acid,2TBDMS,isomer #5	CC(=O)O[C@H]([C@H](O)CO)[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	2985.6	Semi standard non polar	33892256
N-Acetyl-7-O-acetylneuraminic acid,2TBDMS,isomer #6	CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1[C@H](OC(C)=O)[C@H](O)CO	2996.6	Semi standard non polar	33892256
N-Acetyl-7-O-acetylneuraminic acid,2TBDMS,isomer #7	CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O)O[C@H]1[C@H](OC(C)=O)[C@@H](CO)O[Si](C)(C)C(C)(C)C	3013.9	Semi standard non polar	33892256
N-Acetyl-7-O-acetylneuraminic acid,2TBDMS,isomer #8	CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O)O[C@H]1[C@H](OC(C)=O)[C@H](O)CO[Si](C)(C)C(C)(C)C	3020.2	Semi standard non polar	33892256
N-Acetyl-7-O-acetylneuraminic acid,2TBDMS,isomer #9	CC(=O)O[C@H]([C@H](O)CO)[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	2979.1	Semi standard non polar	33892256
N-Acetyl-7-O-acetylneuraminic acid,3TBDMS,isomer #1	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1[C@H](OC(C)=O)[C@H](O)CO	3197.5	Semi standard non polar	33892256
N-Acetyl-7-O-acetylneuraminic acid,3TBDMS,isomer #10	CC(=O)O[C@H]([C@H](O)CO[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	3223.5	Semi standard non polar	33892256
N-Acetyl-7-O-acetylneuraminic acid,3TBDMS,isomer #11	CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1[C@H](OC(C)=O)[C@@H](CO)O[Si](C)(C)C(C)(C)C	3219.0	Semi standard non polar	33892256
N-Acetyl-7-O-acetylneuraminic acid,3TBDMS,isomer #12	CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1[C@H](OC(C)=O)[C@H](O)CO[Si](C)(C)C(C)(C)C	3234.6	Semi standard non polar	33892256
N-Acetyl-7-O-acetylneuraminic acid,3TBDMS,isomer #13	CC(=O)O[C@H]([C@H](O)CO)[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	3188.3	Semi standard non polar	33892256
N-Acetyl-7-O-acetylneuraminic acid,3TBDMS,isomer #14	CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O)O[C@H]1[C@H](OC(C)=O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3232.1	Semi standard non polar	33892256
N-Acetyl-7-O-acetylneuraminic acid,3TBDMS,isomer #15	CC(=O)O[C@H]([C@@H](CO)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	3202.3	Semi standard non polar	33892256
N-Acetyl-7-O-acetylneuraminic acid,3TBDMS,isomer #16	CC(=O)O[C@H]([C@H](O)CO[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	3217.0	Semi standard non polar	33892256
N-Acetyl-7-O-acetylneuraminic acid,3TBDMS,isomer #17	CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1[C@H](OC(C)=O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3244.3	Semi standard non polar	33892256
N-Acetyl-7-O-acetylneuraminic acid,3TBDMS,isomer #18	CC(=O)O[C@H]([C@@H](CO)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	3190.7	Semi standard non polar	33892256
N-Acetyl-7-O-acetylneuraminic acid,3TBDMS,isomer #19	CC(=O)O[C@H]([C@@H](CO[Si](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	3200.9	Semi standard non polar	33892256
N-Acetyl-7-O-acetylneuraminic acid,3TBDMS,isomer #2	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O)O[C@H]1[C@H](OC(C)=O)[C@@H](CO)O[Si](C)(C)C(C)(C)C	3214.1	Semi standard non polar	33892256
N-Acetyl-7-O-acetylneuraminic acid,3TBDMS,isomer #20	CC(=O)O[C@H]([C@H](O)CO[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	3214.3	Semi standard non polar	33892256
N-Acetyl-7-O-acetylneuraminic acid,3TBDMS,isomer #3	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O)O[C@H]1[C@H](OC(C)=O)[C@H](O)CO[Si](C)(C)C(C)(C)C	3220.7	Semi standard non polar	33892256
N-Acetyl-7-O-acetylneuraminic acid,3TBDMS,isomer #4	CC(=O)O[C@H]([C@H](O)CO)[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	3212.4	Semi standard non polar	33892256
N-Acetyl-7-O-acetylneuraminic acid,3TBDMS,isomer #5	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@](O)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1[C@H](OC(C)=O)[C@@H](CO)O[Si](C)(C)C(C)(C)C	3222.4	Semi standard non polar	33892256
N-Acetyl-7-O-acetylneuraminic acid,3TBDMS,isomer #6	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@](O)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1[C@H](OC(C)=O)[C@H](O)CO[Si](C)(C)C(C)(C)C	3238.7	Semi standard non polar	33892256
N-Acetyl-7-O-acetylneuraminic acid,3TBDMS,isomer #7	CC(=O)O[C@H]([C@H](O)CO)[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	3211.7	Semi standard non polar	33892256
N-Acetyl-7-O-acetylneuraminic acid,3TBDMS,isomer #8	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@](O)(C(=O)O)O[C@H]1[C@H](OC(C)=O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3198.4	Semi standard non polar	33892256
N-Acetyl-7-O-acetylneuraminic acid,3TBDMS,isomer #9	CC(=O)O[C@H]([C@@H](CO)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	3207.9	Semi standard non polar	33892256
N-Acetyl-7-O-acetylneuraminic acid,4TBDMS,isomer #1	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1[C@H](OC(C)=O)[C@@H](CO)O[Si](C)(C)C(C)(C)C	3394.4	Semi standard non polar	33892256
N-Acetyl-7-O-acetylneuraminic acid,4TBDMS,isomer #10	CC(=O)O[C@H]([C@@H](CO[Si](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	3417.0	Semi standard non polar	33892256
N-Acetyl-7-O-acetylneuraminic acid,4TBDMS,isomer #11	CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1[C@H](OC(C)=O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3420.0	Semi standard non polar	33892256
N-Acetyl-7-O-acetylneuraminic acid,4TBDMS,isomer #12	CC(=O)O[C@H]([C@@H](CO)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	3399.1	Semi standard non polar	33892256
N-Acetyl-7-O-acetylneuraminic acid,4TBDMS,isomer #13	CC(=O)O[C@H]([C@H](O)CO[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	3413.9	Semi standard non polar	33892256
N-Acetyl-7-O-acetylneuraminic acid,4TBDMS,isomer #14	CC(=O)O[C@H]([C@@H](CO[Si](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	3424.7	Semi standard non polar	33892256
N-Acetyl-7-O-acetylneuraminic acid,4TBDMS,isomer #15	CC(=O)O[C@H]([C@@H](CO[Si](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	3411.7	Semi standard non polar	33892256
N-Acetyl-7-O-acetylneuraminic acid,4TBDMS,isomer #2	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1[C@H](OC(C)=O)[C@H](O)CO[Si](C)(C)C(C)(C)C	3393.7	Semi standard non polar	33892256
N-Acetyl-7-O-acetylneuraminic acid,4TBDMS,isomer #3	CC(=O)O[C@H]([C@H](O)CO)[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	3412.4	Semi standard non polar	33892256
N-Acetyl-7-O-acetylneuraminic acid,4TBDMS,isomer #4	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O)O[C@H]1[C@H](OC(C)=O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3414.4	Semi standard non polar	33892256
N-Acetyl-7-O-acetylneuraminic acid,4TBDMS,isomer #5	CC(=O)O[C@H]([C@@H](CO)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	3425.3	Semi standard non polar	33892256
N-Acetyl-7-O-acetylneuraminic acid,4TBDMS,isomer #6	CC(=O)O[C@H]([C@H](O)CO[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	3433.9	Semi standard non polar	33892256
N-Acetyl-7-O-acetylneuraminic acid,4TBDMS,isomer #7	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@](O)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1[C@H](OC(C)=O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3422.4	Semi standard non polar	33892256
N-Acetyl-7-O-acetylneuraminic acid,4TBDMS,isomer #8	CC(=O)O[C@H]([C@@H](CO)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	3412.6	Semi standard non polar	33892256
N-Acetyl-7-O-acetylneuraminic acid,4TBDMS,isomer #9	CC(=O)O[C@H]([C@H](O)CO[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	3431.6	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-7-O-acetylneuraminic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-03ec-9243000000-d7ccc05692a4d75fb4eb	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-7-O-acetylneuraminic acid GC-MS (4 TMS) - 70eV, Positive	splash10-00fr-3630159000-2547f8b04d7846614cac	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-7-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-7-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-7-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-7-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-7-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-7-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-7-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-7-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-7-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-7-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-7-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-7-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-7-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-7-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-7-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-7-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-7-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-7-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-7-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-7-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-7-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-7-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-7-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-7-O-acetylneuraminic acid 10V, Positive-QTOF	splash10-001l-0039000000-c810a0ad05cb6acc1105	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-7-O-acetylneuraminic acid 20V, Positive-QTOF	splash10-029x-2297000000-d44cbff0cda2e28ac99f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-7-O-acetylneuraminic acid 40V, Positive-QTOF	splash10-01vo-9280000000-9973498389c59055966f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-7-O-acetylneuraminic acid 10V, Negative-QTOF	splash10-0ll0-4796000000-91d87281166861a3c89a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-7-O-acetylneuraminic acid 20V, Negative-QTOF	splash10-000i-9110000000-bd618fcb099eec6501fc	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-7-O-acetylneuraminic acid 40V, Negative-QTOF	splash10-0a4i-9200000000-a3290b1a5a9d7dc02128	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-7-O-acetylneuraminic acid 10V, Positive-QTOF	splash10-0ue9-0039000000-ed6b9256db9e6e59cd12	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-7-O-acetylneuraminic acid 20V, Positive-QTOF	splash10-014i-0292000000-8b38cd58da6690723f3e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-7-O-acetylneuraminic acid 40V, Positive-QTOF	splash10-0296-9650000000-6bb12602eb7afffd25c2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-7-O-acetylneuraminic acid 10V, Negative-QTOF	splash10-0udi-1029000000-9076b066f53831f14270	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-7-O-acetylneuraminic acid 20V, Negative-QTOF	splash10-0a4i-9171000000-f7c8d0647e111d524a49	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-7-O-acetylneuraminic acid 40V, Negative-QTOF	splash10-0a4l-9210000000-b33c36ac1971ebaba9bd	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm (predicted from logP)

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022241

KNApSAcK ID

Not Available

Chemspider ID

17216006

KEGG Compound ID

C04016

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

5751

PubChem Compound

12315523

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1897241

References

Synthesis Reference

Diaz, Sandra; Higa, Herman H.; Hayes, Bradley K.; Varki, Ajit. O-Acetylation and de-O-acetylation of sialic acids. 7- and 9-O-acetylation of a2,6-linked sialic acids on endogenous N-linked glycans in rat liver Golgi vesicles. Journal of Biological Chemistry (1989), 264(32), 19416-26.

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 ]
Fahr C, Schauer R: Detection of sialic acids and gangliosides with special reference to 9-O-acetylated species in basaliomas and normal human skin. J Invest Dermatol. 2001 Feb;116(2):254-60. [PubMed:11180001 ]
Hara S, Yamaguchi M, Takemori Y, Furuhata K, Ogura H, Nakamura M: Determination of mono-O-acetylated N-acetylneuraminic acids in human and rat sera by fluorometric high-performance liquid chromatography. Anal Biochem. 1989 May 15;179(1):162-6. [PubMed:2757191 ]

Showing metabocard for N-Acetyl-7-O-acetylneuraminic acid (HMDB0000785)

MOL for HMDB0000785 (N-Acetyl-7-O-acetylneuraminic acid)

3D MOL for HMDB0000785 (N-Acetyl-7-O-acetylneuraminic acid)

3D SDF for HMDB0000785 (N-Acetyl-7-O-acetylneuraminic acid)

3D-SDF for HMDB0000785 (N-Acetyl-7-O-acetylneuraminic acid)

PDB for HMDB0000785 (N-Acetyl-7-O-acetylneuraminic acid)

3D PDB for HMDB0000785 (N-Acetyl-7-O-acetylneuraminic acid)

SMILES for HMDB0000785 (N-Acetyl-7-O-acetylneuraminic acid)

INCHI for HMDB0000785 (N-Acetyl-7-O-acetylneuraminic acid)

Structure for HMDB0000785 (N-Acetyl-7-O-acetylneuraminic acid)

3D Structure for HMDB0000785 (N-Acetyl-7-O-acetylneuraminic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra