MiMeDB: Showing metabocard for N-acetyl-beta-neuraminic acid (MMDBc0056130)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2022-06-17 20:17:34 UTC

Update Date

2025-10-07 16:09:34 UTC

Metabolite ID

MMDBc0056130

Metabolite Identification

Common Name

N-acetyl-beta-neuraminic acid

Description

N-acetyl-beta-neuraminic acid is a sialic acid, which is a type of sugar molecule that plays a crucial role in various biological processes. There is limited literature available on this metabolite, indicating a need for further research to fully understand its functions and implications in health and disease.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306172222172D          

 26 26  0  0  1  0            999 V2000
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  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
    0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2414    0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   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
    0.0000    2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7717   -0.4887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5236    0.9185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7111   -0.7752    0.0000 O   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
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  4  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  1  0  0  0
 11  2  1  0  0  0  0
 11 10  1  1  0  0  0
 12  4  2  0  0  0  0
  7 12  1  1  0  0  0
 13  3  1  0  0  0  0
 14  4  1  0  0  0  0
  5 15  1  1  0  0  0
  6 16  1  1  0  0  0
  8 17  1  6  0  0  0
 18 10  2  0  0  0  0
 19 10  1  0  0  0  0
 11 20  1  6  0  0  0
 21  9  1  0  0  0  0
 21 11  1  0  0  0  0
  5 22  1  6  0  0  0
  6 23  1  1  0  0  0
  7 24  1  1  0  0  0
  8 25  1  6  0  0  0
  9 26  1  6  0  0  0
M  CHG  1  14  -1
M  END


  Mrv1652306172222172D          

 26 26  0  0  1  0            999 V2000
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  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
    0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2414    0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   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
    0.0000    2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7717   -0.4887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5236    0.9185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7111   -0.7752    0.0000 O   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
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  4  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  1  0  0  0
 11  2  1  0  0  0  0
 11 10  1  1  0  0  0
 12  4  2  0  0  0  0
  7 12  1  1  0  0  0
 13  3  1  0  0  0  0
 14  4  1  0  0  0  0
  5 15  1  1  0  0  0
  6 16  1  1  0  0  0
  8 17  1  6  0  0  0
 18 10  2  0  0  0  0
 19 10  1  0  0  0  0
 11 20  1  6  0  0  0
 21  9  1  0  0  0  0
 21 11  1  0  0  0  0
  5 22  1  6  0  0  0
  6 23  1  1  0  0  0
  7 24  1  1  0  0  0
  8 25  1  6  0  0  0
  9 26  1  6  0  0  0
M  CHG  1  14  -1
M  END
> <DATABASE_ID>
MMDBc0056130

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/p-1/t5-,6+,7+,8+,9+,11-/m0/s1

> <INCHI_KEY>
SQVRNKJHWKZAKO-PFQGKNLYSA-M

> <FORMULA>
C11H18NO9

> <MOLECULAR_WEIGHT>
308.264

> <EXACT_MASS>
308.098704744

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
28.29071064278481

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2R,3R,4S,6S)-6-carboxy-4,6-dihydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]ethanecarboximidate

> <JCHEM_LOGP>
-3.114727239269535

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.675319064267648

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0206585777382724

> <JCHEM_PKA_STRONGEST_BASIC>
2.0937519590170544

> <JCHEM_POLAR_SURFACE_AREA>
183.1

> <JCHEM_REFRACTIVITY>
74.8534

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2R,3R,4S,6S)-6-carboxy-4,6-dihydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]ethanecarboximidate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.184   0.267   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -1.334   2.310   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O-1
HETATM   15  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       5.174  -0.912   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       4.711   1.715   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       3.194  -1.447   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   22  H   UNK     0       0.000   3.080   0.000  0.00  0.00           H+0
HETATM   23  H   UNK     0      -2.667  -1.540   0.000  0.00  0.00           H+0
HETATM   24  H   UNK     0       1.334   0.770   0.000  0.00  0.00           H+0
HETATM   25  H   UNK     0      -0.000  -1.540   0.000  0.00  0.00           H+0
HETATM   26  H   UNK     0      -1.334   0.770   0.000  0.00  0.00           H+0
CONECT    1    4                                                            
CONECT    2    5   11                                                       
CONECT    3    6   13                                                       
CONECT    4    1   12   14                                                  
CONECT    5    2    7   15   22                                             
CONECT    6    3    8   16   23                                             
CONECT    7    5    9   12   24                                             
CONECT    8    6    9   17   25                                             
CONECT    9    7    8   21   26                                             
CONECT   10   11   18   19                                                  
CONECT   11    2   10   20   21                                             
CONECT   12    4    7                                                       
CONECT   13    3                                                            
CONECT   14    4                                                            
CONECT   15    5                                                            
CONECT   16    6                                                            
CONECT   17    8                                                            
CONECT   18   10                                                            
CONECT   19   10                                                            
CONECT   20   11                                                            
CONECT   21    9   11                                                       
CONECT   22    5                                                            
CONECT   23    6                                                            
CONECT   24    7                                                            
CONECT   25    8                                                            
CONECT   26    9                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   52    0
END

Synonyms

Value	Source
N-Acetyl-b-neuraminate	Generator
N-Acetyl-b-neuraminic acid	Generator
N-Acetyl-beta-neuraminic acid	Generator
N-Acetyl-β-neuraminate	Generator
N-Acetyl-β-neuraminic acid	Generator

Molecular Formula

C₁₁H₁₈NO₉

Average Mass

308.264

Monoisotopic Mass

308.098704744

IUPAC Name

N-[(2R,3R,4S,6S)-6-carboxy-4,6-dihydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]ethanecarboximidate

Traditional Name

N-[(2R,3R,4S,6S)-6-carboxy-4,6-dihydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]ethanecarboximidate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/p-1/t5-,6+,7+,8+,9+,11-/m0/s1

InChI Key

SQVRNKJHWKZAKO-PFQGKNLYSA-M

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
Oxane
Pyran
Acetamide
Carboxamide group
Hemiacetal
Secondary carboxylic acid amide
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Polyol
Organic nitrogen compound
Hydrocarbon derivative
Alcohol
Organopnictogen compound
Carbonyl group
Organonitrogen compound
Organic oxide
Primary alcohol
Organic anion
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

carbohydrate acid derivative anion (CHEBI:58705 )
monocarboxylic acid anion (CHEBI:58705 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
logP	-3.1	ChemAxon
pKa (Strongest Acidic)	3.02	ChemAxon
pKa (Strongest Basic)	2.09	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	183.1 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	74.85 m³·mol⁻¹	ChemAxon
Polarizability	28.29 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

Spectra

Spectrum Type	Description	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-20	View Spectrum

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (eluted)	2025-10-24	468.0
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-24	366.6
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (void)	2025-10-24	58.4
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-24	255.1
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-24	289.3
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-24	262.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (void)	2025-10-24	738.6
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-24	757.5
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-24	843.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	152.5
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-24	382.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	167.7
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	31.8
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-24	460.7
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-24	570.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (void)	2025-10-24	70.5
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	263.2
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-24	958.1
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-24	600.9

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_1	CC([O-])=N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O)[C@@H](CO)O[Si](C)(C)C	standard non polar	2025-10-24	1732.46
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_2	CC([O-])=N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO[Si](C)(C)C	standard non polar	2025-10-24	1587.82
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_3	CC([O-])=N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O)CO	standard non polar	2025-10-24	1958.48
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_4	CC([O-])=N[C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO	standard non polar	2025-10-24	2026.45
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_5	CC([O-])=N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO	standard non polar	2025-10-24	1869.76
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_6	CC([O-])=N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O)[C@H](O)CO	standard non polar	2025-10-24	1774.29
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_7	CC([O-])=N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O)[C@@H](CO)O[Si](C)(C)C	standard non polar	2025-10-24	1546.79
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_8	CC([O-])=N[C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@@H](CO)O[Si](C)(C)C	standard non polar	2025-10-24	1900.15
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_9	CC([O-])=N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O)[C@@H](CO)O[Si](C)(C)C	standard non polar	2025-10-24	1473.55
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_10	CC([O-])=N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C	standard non polar	2025-10-24	1560.31
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_11	CC([O-])=N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-24	2071.86
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_12	CC([O-])=N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO[Si](C)(C)C	standard non polar	2025-10-24	2299.95
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_13	CC([O-])=N[C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO[Si](C)(C)C	standard non polar	2025-10-24	2148.84
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_14	CC([O-])=N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O)[C@H](O)CO[Si](C)(C)C	standard non polar	2025-10-24	1759.67
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_15	CC([O-])=N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O)CO[Si](C)(C)C	standard non polar	2025-10-24	1227.33
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_16	CC([O-])=N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O)CO	standard non polar	2025-10-24	1146.99
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_17	CC([O-])=N[C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O)CO	standard non polar	2025-10-24	2136.61
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_18	CC([O-])=N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O)CO	standard non polar	2025-10-24	2192.04
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_19	CC([O-])=N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO	standard non polar	2025-10-24	1718.33
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_20	CC([O-])=N[C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O)[C@H](O)CO	standard non polar	2025-10-24	1811.75
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_21	CC([O-])=N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O)[C@H](O)CO	standard non polar	2025-10-24	1485.18
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_22	CC([O-])=N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@@H](CO)O[Si](C)(C)C	standard non polar	2025-10-24	2097.93
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_23	CC([O-])=N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O)[C@@H](CO)O[Si](C)(C)C	standard non polar	2025-10-24	1094.4
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_24	CC([O-])=N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C	standard non polar	2025-10-24	2631.67
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_25	CC([O-])=N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-24	2345.03
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_26	CC([O-])=N[C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O)[C@@H](CO)O[Si](C)(C)C	standard non polar	2025-10-24	1339.44
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_27	CC([O-])=N[C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C	standard non polar	2025-10-24	1339.97
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_28	CC([O-])=N[C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-24	2828.81
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_29	CC([O-])=N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C	standard non polar	2025-10-24	2549.89
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_30	CC([O-])=N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-24	1560.64
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_31	CC([O-])=N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-24	2198.8
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_32	CC([O-])=N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO[Si](C)(C)C	standard non polar	2025-10-24	1029.7
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_33	CC([O-])=N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O)[C@H](O)CO[Si](C)(C)C	standard non polar	2025-10-24	1298.03
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_34	CC([O-])=N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O)CO[Si](C)(C)C	standard non polar	2025-10-24	1633.4
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_35	CC([O-])=N[C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O)[C@H](O)CO[Si](C)(C)C	standard non polar	2025-10-24	1718.19
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_36	CC([O-])=N[C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O)CO[Si](C)(C)C	standard non polar	2025-10-24	2818.53
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_37	CC([O-])=N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O)CO[Si](C)(C)C	standard non polar	2025-10-24	1849.61
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_38	CC([O-])=N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O)CO	standard non polar	2025-10-24	1375.66
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_39	CC([O-])=N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O)CO	standard non polar	2025-10-24	1713.24
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_40	CC([O-])=N[C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O)CO	standard non polar	2025-10-24	1754.25
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_41	CC([O-])=N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O)[C@H](O)CO	standard non polar	2025-10-24	1263.76
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_42	CC([O-])=N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O)[C@@H](CO)O[Si](C)(C)C	standard non polar	2025-10-24	1877.21
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_43	CC([O-])=N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C	standard non polar	2025-10-24	337.451
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_44	CC([O-])=N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-24	2120.6
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_45	CC([O-])=N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C	standard non polar	2025-10-24	2512.93
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_46	CC([O-])=N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-24	2627.4
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_47	CC([O-])=N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-24	2161.28
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_48	CC([O-])=N[C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C	standard non polar	2025-10-24	1186.28
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_49	CC([O-])=N[C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-24	1683.67
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_50	CC([O-])=N[C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-24	1666.58
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_51	CC([O-])=N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-24	993.088
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_52	CC([O-])=N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O)[C@H](O)CO[Si](C)(C)C	standard non polar	2025-10-24	1982.52
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_53	CC([O-])=N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O)CO[Si](C)(C)C	standard non polar	2025-10-24	2157.25
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_54	CC([O-])=N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O)CO[Si](C)(C)C	standard non polar	2025-10-24	3034.48
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_55	CC([O-])=N[C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O)CO[Si](C)(C)C	standard non polar	2025-10-24	1915.08
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_56	CC([O-])=N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O)CO	standard non polar	2025-10-24	1677.47
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_57	CC([O-])=N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C	standard non polar	2025-10-24	2661.85
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_58	CC([O-])=N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-24	2306.38
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_59	CC([O-])=N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-24	1363.51
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_60	CC([O-])=N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-24	1539.5
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_61	CC([O-])=N[C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-24	908.007
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_62	CC([O-])=N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O)CO[Si](C)(C)C	standard non polar	2025-10-24	1029.92
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_63	CC([O-])=N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-24	2286.5
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_1	CC([O-])=N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O)[C@@H](CO)O[Si](C)(C)C	standard polar	2025-10-24	2105.53
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_2	CC([O-])=N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO[Si](C)(C)C	standard polar	2025-10-24	2459.29
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_3	CC([O-])=N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O)CO	standard polar	2025-10-24	2027.1
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_4	CC([O-])=N[C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO	standard polar	2025-10-24	2443.04
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_5	CC([O-])=N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO	standard polar	2025-10-24	2526.27
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_6	CC([O-])=N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O)[C@H](O)CO	standard polar	2025-10-24	2412.24
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_7	CC([O-])=N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O)[C@@H](CO)O[Si](C)(C)C	standard polar	2025-10-24	2360.31
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_8	CC([O-])=N[C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@@H](CO)O[Si](C)(C)C	standard polar	2025-10-24	2417.41
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_9	CC([O-])=N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O)[C@@H](CO)O[Si](C)(C)C	standard polar	2025-10-24	752.586
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_10	CC([O-])=N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C	standard polar	2025-10-24	3052.35
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_11	CC([O-])=N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-24	1983.09
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_12	CC([O-])=N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO[Si](C)(C)C	standard polar	2025-10-24	2782.3
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_13	CC([O-])=N[C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO[Si](C)(C)C	standard polar	2025-10-24	2049.88
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_14	CC([O-])=N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O)[C@H](O)CO[Si](C)(C)C	standard polar	2025-10-24	1811.03
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_15	CC([O-])=N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O)CO[Si](C)(C)C	standard polar	2025-10-24	2235.09
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_16	CC([O-])=N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O)CO	standard polar	2025-10-24	2157.42
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_17	CC([O-])=N[C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O)CO	standard polar	2025-10-24	1553.99
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_18	CC([O-])=N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O)CO	standard polar	2025-10-24	2322.31
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_19	CC([O-])=N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO	standard polar	2025-10-24	1794.23
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_20	CC([O-])=N[C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O)[C@H](O)CO	standard polar	2025-10-24	2719.73
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_21	CC([O-])=N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O)[C@H](O)CO	standard polar	2025-10-24	1844.63
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_22	CC([O-])=N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@@H](CO)O[Si](C)(C)C	standard polar	2025-10-24	1715.47
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_23	CC([O-])=N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O)[C@@H](CO)O[Si](C)(C)C	standard polar	2025-10-24	2309.77
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_24	CC([O-])=N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C	standard polar	2025-10-24	1545.35
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_25	CC([O-])=N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-24	2620.95
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_26	CC([O-])=N[C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O)[C@@H](CO)O[Si](C)(C)C	standard polar	2025-10-24	1514.42
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_27	CC([O-])=N[C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C	standard polar	2025-10-24	2920.06
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_28	CC([O-])=N[C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-24	2266.24
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_29	CC([O-])=N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C	standard polar	2025-10-24	2110.95
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_30	CC([O-])=N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-24	2189.05
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_31	CC([O-])=N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-24	1947.49
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_32	CC([O-])=N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO[Si](C)(C)C	standard polar	2025-10-24	1807.29
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_33	CC([O-])=N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O)[C@H](O)CO[Si](C)(C)C	standard polar	2025-10-24	1565.67
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_34	CC([O-])=N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O)CO[Si](C)(C)C	standard polar	2025-10-24	1803.1
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_35	CC([O-])=N[C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O)[C@H](O)CO[Si](C)(C)C	standard polar	2025-10-24	2242.05
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_36	CC([O-])=N[C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O)CO[Si](C)(C)C	standard polar	2025-10-24	2615.12
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_37	CC([O-])=N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O)CO[Si](C)(C)C	standard polar	2025-10-24	1856.09
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_38	CC([O-])=N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O)CO	standard polar	2025-10-24	2024.08
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_39	CC([O-])=N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O)CO	standard polar	2025-10-24	1810.11
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_40	CC([O-])=N[C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O)CO	standard polar	2025-10-24	2291.06
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_41	CC([O-])=N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O)[C@H](O)CO	standard polar	2025-10-24	2574.04
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_42	CC([O-])=N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O)[C@@H](CO)O[Si](C)(C)C	standard polar	2025-10-24	2228.14
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_43	CC([O-])=N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C	standard polar	2025-10-24	1566.57
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_44	CC([O-])=N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-24	3265.98
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_45	CC([O-])=N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C	standard polar	2025-10-24	1426.25
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_46	CC([O-])=N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-24	3115.99
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_47	CC([O-])=N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-24	2481.76
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_48	CC([O-])=N[C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C	standard polar	2025-10-24	1834.41
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_49	CC([O-])=N[C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-24	1143.85
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_50	CC([O-])=N[C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-24	3382.36
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_51	CC([O-])=N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-24	1896.11
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_52	CC([O-])=N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O)[C@H](O)CO[Si](C)(C)C	standard polar	2025-10-24	1944.73
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_53	CC([O-])=N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O)CO[Si](C)(C)C	standard polar	2025-10-24	1934.2
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_54	CC([O-])=N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O)CO[Si](C)(C)C	standard polar	2025-10-24	2539.83
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_55	CC([O-])=N[C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O)CO[Si](C)(C)C	standard polar	2025-10-24	2535.7
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_56	CC([O-])=N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O)CO	standard polar	2025-10-24	2577.29
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_57	CC([O-])=N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C	standard polar	2025-10-24	2190.56
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_58	CC([O-])=N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-24	1961.03
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_59	CC([O-])=N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-24	1874.24
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_60	CC([O-])=N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-24	3131.48
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_61	CC([O-])=N[C@@H]1[C@@H](O)C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-24	2716.18
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_62	CC([O-])=N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O[Si](C)(C)C)[C@H](O)CO[Si](C)(C)C	standard polar	2025-10-24	2245.99
Gas Chromatography	N-acetyl-beta-neuraminic acid_TMS_63	CC([O-])=N[C@@H]1[C@@H](O[Si](C)(C)C)C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-24	2358.67

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria/Eubacteria	Proteobacteria	37	Human ; Sheep ; Human feces; Chicken
Bacteria	Proteobacteria	3	Human ; Sheep ; Human feces; Chicken

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

5511474

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

7173827

PDB ID

Not Available

ChEBI ID

58705

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for N-acetyl-beta-neuraminic acid (MMDBc0056130)

MOL for #<Metabolite:0x00007fade8018e78>

3D MOL for #<Metabolite:0x00007fade8018e78>

3D SDF for #<Metabolite:0x00007fade8018e78>

3D-SDF for #<Metabolite:0x00007fade8018e78>

PDB for #<Metabolite:0x00007fade8018e78>

3D PDB for #<Metabolite:0x00007fade8018e78>

SMILES for #<Metabolite:0x00007fade8018e78>

INCHI for #<Metabolite:0x00007fade8018e78>

Structure for #<Metabolite:0x00007fade8018e78>

3D Structure for #<Metabolite:0x00007fade8018e78>