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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2021-10-13 04:31:05 UTC
HMDB IDHMDB0000796
Secondary Accession Numbers
  • HMDB00796
Metabolite Identification
Common NameN-Acetyl-4-O-acetylneuraminic acid
DescriptionN-Acetyl-4-O-acetylneuraminic acid, also known as N,4-O-diacetylneuraminate or neu4,5ac2, belongs to the class of organic compounds known as acylaminosugars. These are organic compounds containing a sugar linked to a chain through N-acyl group. N-Acetyl-4-O-acetylneuraminic acid has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make N-acetyl-4-O-acetylneuraminic acid a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on N-Acetyl-4-O-acetylneuraminic acid.
Structure
Data?1582752157
Synonyms
ValueSource
N-Acetyl-4-O-acetylneuraminateGenerator
N,4-O-DiacetylneuraminateHMDB
N,4-O-Diacetylneuraminic acidHMDB
4-Acetate 5-(acetylamino)-3,5-dideoxy-D-glycero-D-galacto-2-nonulosonateHMDB
4-Acetate 5-(acetylamino)-3,5-dideoxy-D-glycero-D-galacto-2-nonulosonic acidHMDB
4-Acetate 5-acetamido-3,5-dideoxy-D-glycero-D-galacto-nonulosonateHMDB
4-Acetate 5-acetamido-3,5-dideoxy-D-glycero-D-galacto-nonulosonic acidHMDB
4-O-Acetyl-N-acetylneuraminateHMDB
4-O-Acetyl-N-acetylneuraminic acidHMDB
Neu4,5ac2HMDB
N-Acetyl-4-O-acetylneuraminic acidGenerator
Chemical FormulaC13H21NO10
Average Molecular Weight351.3065
Monoisotopic Molecular Weight351.116545897
IUPAC Name(2S,4S,5R,6R)-4-(acetyloxy)-5-acetamido-2-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
Traditional Name(2S,4S,5R,6R)-4-(acetyloxy)-5-acetamido-2-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CAS Registry Number16655-75-7
SMILES
CC(=O)N[C@@H]1[C@H](C[C@](O)(O[C@H]1C(O)C(O)CO)C(O)=O)OC(C)=O
InChI Identifier
InChI=1S/C13H21NO10/c1-5(16)14-9-8(23-6(2)17)3-13(22,12(20)21)24-11(9)10(19)7(18)4-15/h7-11,15,18-19,22H,3-4H2,1-2H3,(H,14,16)(H,20,21)/t7?,8-,9+,10?,11+,13-/m0/s1
InChI KeyLVBIMVQYUKOENY-FODKYPIKSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as acylaminosugars. These are organic compounds containing a sugar linked to a chain through N-acyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentAcylaminosugars
Alternative Parents
Substituents
  • Acylaminosugar
  • N-acyl-alpha-hexosamine
  • Hexose monosaccharide
  • Monosaccharide sulfate
  • Monosaccharide
  • Oxane
  • Sulfuric acid ester
  • Alkyl sulfate
  • Sulfate-ester
  • Sulfuric acid monoester
  • Organic sulfuric acid or derivatives
  • Acetamide
  • 1,2-diol
  • Carboxamide group
  • Hemiacetal
  • Secondary alcohol
  • Secondary carboxylic acid amide
  • Oxacycle
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Polyol
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Alcohol
  • Organic nitrogen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility1000000 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility135 g/LALOGPS
logP-2.3ALOGPS
logP-3.1ChemAxon
logS-0.42ALOGPS
pKa (Strongest Acidic)2.97ChemAxon
pKa (Strongest Basic)-1.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area182.85 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity72.93 m³·mol⁻¹ChemAxon
Polarizability31.77 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+179.07131661259
DarkChem[M-H]-174.19131661259
AllCCS[M+H]+178.62732859911
AllCCS[M-H]-177.84732859911
DeepCCS[M+H]+173.21230932474
DeepCCS[M-H]-170.81630932474
DeepCCS[M-2H]-204.79330932474
DeepCCS[M+Na]+179.45830932474
AllCCS[M+H]+178.632859911
AllCCS[M+H-H2O]+175.832859911
AllCCS[M+NH4]+181.332859911
AllCCS[M+Na]+182.032859911
AllCCS[M-H]-177.832859911
AllCCS[M+Na-2H]-177.932859911
AllCCS[M+HCOO]-178.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
N-Acetyl-4-O-acetylneuraminic acidCC(=O)N[C@@H]1[C@H](C[C@](O)(O[C@H]1C(O)C(O)CO)C(O)=O)OC(C)=O4090.1Standard polar33892256
N-Acetyl-4-O-acetylneuraminic acidCC(=O)N[C@@H]1[C@H](C[C@](O)(O[C@H]1C(O)C(O)CO)C(O)=O)OC(C)=O2447.4Standard non polar33892256
N-Acetyl-4-O-acetylneuraminic acidCC(=O)N[C@@H]1[C@H](C[C@](O)(O[C@H]1C(O)C(O)CO)C(O)=O)OC(C)=O2826.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
N-Acetyl-4-O-acetylneuraminic acid,1TMS,isomer #1CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@H]1C(O)C(O)CO2553.0Semi standard non polar33892256
N-Acetyl-4-O-acetylneuraminic acid,1TMS,isomer #2CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O)(C(=O)O)O[C@H]1C(O[Si](C)(C)C)C(O)CO2545.7Semi standard non polar33892256
N-Acetyl-4-O-acetylneuraminic acid,1TMS,isomer #3CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O)(C(=O)O)O[C@H]1C(O)C(CO)O[Si](C)(C)C2546.0Semi standard non polar33892256
N-Acetyl-4-O-acetylneuraminic acid,1TMS,isomer #4CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O)(C(=O)O)O[C@H]1C(O)C(O)CO[Si](C)(C)C2547.0Semi standard non polar33892256
N-Acetyl-4-O-acetylneuraminic acid,1TMS,isomer #5CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O)(C(=O)O[Si](C)(C)C)O[C@H]1C(O)C(O)CO2503.7Semi standard non polar33892256
N-Acetyl-4-O-acetylneuraminic acid,1TMS,isomer #6CC(=O)O[C@H]1C[C@@](O)(C(=O)O)O[C@@H](C(O)C(O)CO)[C@@H]1N(C(C)=O)[Si](C)(C)C2559.4Semi standard non polar33892256
N-Acetyl-4-O-acetylneuraminic acid,2TMS,isomer #1CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@H]1C(O)C(O)CO2508.4Semi standard non polar33892256
N-Acetyl-4-O-acetylneuraminic acid,2TMS,isomer #10CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O)(C(=O)O[Si](C)(C)C)O[C@H]1C(O)C(CO)O[Si](C)(C)C2522.3Semi standard non polar33892256
N-Acetyl-4-O-acetylneuraminic acid,2TMS,isomer #11CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O)(C(=O)O)O[C@H]1C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C2535.0Semi standard non polar33892256
N-Acetyl-4-O-acetylneuraminic acid,2TMS,isomer #12CC(=O)O[C@H]1C[C@@](O)(C(=O)O)O[C@@H](C(O)C(CO)O[Si](C)(C)C)[C@@H]1N(C(C)=O)[Si](C)(C)C2569.4Semi standard non polar33892256
N-Acetyl-4-O-acetylneuraminic acid,2TMS,isomer #13CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O)(C(=O)O[Si](C)(C)C)O[C@H]1C(O)C(O)CO[Si](C)(C)C2524.0Semi standard non polar33892256
N-Acetyl-4-O-acetylneuraminic acid,2TMS,isomer #14CC(=O)O[C@H]1C[C@@](O)(C(=O)O)O[C@@H](C(O)C(O)CO[Si](C)(C)C)[C@@H]1N(C(C)=O)[Si](C)(C)C2573.7Semi standard non polar33892256
N-Acetyl-4-O-acetylneuraminic acid,2TMS,isomer #15CC(=O)O[C@H]1C[C@@](O)(C(=O)O[Si](C)(C)C)O[C@@H](C(O)C(O)CO)[C@@H]1N(C(C)=O)[Si](C)(C)C2517.3Semi standard non polar33892256
N-Acetyl-4-O-acetylneuraminic acid,2TMS,isomer #2CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@H]1C(O[Si](C)(C)C)C(O)CO2582.0Semi standard non polar33892256
N-Acetyl-4-O-acetylneuraminic acid,2TMS,isomer #3CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@H]1C(O)C(CO)O[Si](C)(C)C2589.5Semi standard non polar33892256
N-Acetyl-4-O-acetylneuraminic acid,2TMS,isomer #4CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@H]1C(O)C(O)CO[Si](C)(C)C2586.1Semi standard non polar33892256
N-Acetyl-4-O-acetylneuraminic acid,2TMS,isomer #5CC(=O)O[C@H]1C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@@H](C(O)C(O)CO)[C@@H]1N(C(C)=O)[Si](C)(C)C2567.8Semi standard non polar33892256
N-Acetyl-4-O-acetylneuraminic acid,2TMS,isomer #6CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O)(C(=O)O[Si](C)(C)C)O[C@H]1C(O[Si](C)(C)C)C(O)CO2528.5Semi standard non polar33892256
N-Acetyl-4-O-acetylneuraminic acid,2TMS,isomer #7CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O)(C(=O)O)O[C@H]1C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C2554.0Semi standard non polar33892256
N-Acetyl-4-O-acetylneuraminic acid,2TMS,isomer #8CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O)(C(=O)O)O[C@H]1C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C2538.9Semi standard non polar33892256
N-Acetyl-4-O-acetylneuraminic acid,2TMS,isomer #9CC(=O)O[C@H]1C[C@@](O)(C(=O)O)O[C@@H](C(O[Si](C)(C)C)C(O)CO)[C@@H]1N(C(C)=O)[Si](C)(C)C2563.7Semi standard non polar33892256
N-Acetyl-4-O-acetylneuraminic acid,3TMS,isomer #1CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@H]1C(O[Si](C)(C)C)C(O)CO2525.6Semi standard non polar33892256
N-Acetyl-4-O-acetylneuraminic acid,3TMS,isomer #10CC(=O)O[C@H]1C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@@H](C(O)C(O)CO[Si](C)(C)C)[C@@H]1N(C(C)=O)[Si](C)(C)C2592.1Semi standard non polar33892256
N-Acetyl-4-O-acetylneuraminic acid,3TMS,isomer #11CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O)(C(=O)O[Si](C)(C)C)O[C@H]1C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C2545.3Semi standard non polar33892256
N-Acetyl-4-O-acetylneuraminic acid,3TMS,isomer #12CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O)(C(=O)O[Si](C)(C)C)O[C@H]1C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C2542.1Semi standard non polar33892256
N-Acetyl-4-O-acetylneuraminic acid,3TMS,isomer #13CC(=O)O[C@H]1C[C@@](O)(C(=O)O[Si](C)(C)C)O[C@@H](C(O[Si](C)(C)C)C(O)CO)[C@@H]1N(C(C)=O)[Si](C)(C)C2547.0Semi standard non polar33892256
N-Acetyl-4-O-acetylneuraminic acid,3TMS,isomer #14CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O)(C(=O)O)O[C@H]1C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C2531.5Semi standard non polar33892256
N-Acetyl-4-O-acetylneuraminic acid,3TMS,isomer #15CC(=O)O[C@H]1C[C@@](O)(C(=O)O)O[C@@H](C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)[C@@H]1N(C(C)=O)[Si](C)(C)C2581.6Semi standard non polar33892256
N-Acetyl-4-O-acetylneuraminic acid,3TMS,isomer #16CC(=O)O[C@H]1C[C@@](O)(C(=O)O)O[C@@H](C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C)[C@@H]1N(C(C)=O)[Si](C)(C)C2578.1Semi standard non polar33892256
N-Acetyl-4-O-acetylneuraminic acid,3TMS,isomer #17CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O)(C(=O)O[Si](C)(C)C)O[C@H]1C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C2532.8Semi standard non polar33892256
N-Acetyl-4-O-acetylneuraminic acid,3TMS,isomer #18CC(=O)O[C@H]1C[C@@](O)(C(=O)O[Si](C)(C)C)O[C@@H](C(O)C(CO)O[Si](C)(C)C)[C@@H]1N(C(C)=O)[Si](C)(C)C2553.7Semi standard non polar33892256
N-Acetyl-4-O-acetylneuraminic acid,3TMS,isomer #19CC(=O)O[C@H]1C[C@@](O)(C(=O)O)O[C@@H](C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C)[C@@H]1N(C(C)=O)[Si](C)(C)C2569.6Semi standard non polar33892256
N-Acetyl-4-O-acetylneuraminic acid,3TMS,isomer #2CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@H]1C(O)C(CO)O[Si](C)(C)C2537.0Semi standard non polar33892256
N-Acetyl-4-O-acetylneuraminic acid,3TMS,isomer #20CC(=O)O[C@H]1C[C@@](O)(C(=O)O[Si](C)(C)C)O[C@@H](C(O)C(O)CO[Si](C)(C)C)[C@@H]1N(C(C)=O)[Si](C)(C)C2554.9Semi standard non polar33892256
N-Acetyl-4-O-acetylneuraminic acid,3TMS,isomer #3CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@H]1C(O)C(O)CO[Si](C)(C)C2528.1Semi standard non polar33892256
N-Acetyl-4-O-acetylneuraminic acid,3TMS,isomer #4CC(=O)O[C@H]1C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@@H](C(O)C(O)CO)[C@@H]1N(C(C)=O)[Si](C)(C)C2538.6Semi standard non polar33892256
N-Acetyl-4-O-acetylneuraminic acid,3TMS,isomer #5CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@H]1C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C2582.8Semi standard non polar33892256
N-Acetyl-4-O-acetylneuraminic acid,3TMS,isomer #6CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@H]1C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C2577.8Semi standard non polar33892256
N-Acetyl-4-O-acetylneuraminic acid,3TMS,isomer #7CC(=O)O[C@H]1C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@@H](C(O[Si](C)(C)C)C(O)CO)[C@@H]1N(C(C)=O)[Si](C)(C)C2584.3Semi standard non polar33892256
N-Acetyl-4-O-acetylneuraminic acid,3TMS,isomer #8CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@H]1C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C2573.7Semi standard non polar33892256
N-Acetyl-4-O-acetylneuraminic acid,3TMS,isomer #9CC(=O)O[C@H]1C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@@H](C(O)C(CO)O[Si](C)(C)C)[C@@H]1N(C(C)=O)[Si](C)(C)C2588.6Semi standard non polar33892256
N-Acetyl-4-O-acetylneuraminic acid,4TMS,isomer #1CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@H]1C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C2543.5Semi standard non polar33892256
N-Acetyl-4-O-acetylneuraminic acid,4TMS,isomer #10CC(=O)O[C@H]1C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@@H](C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C)[C@@H]1N(C(C)=O)[Si](C)(C)C2581.6Semi standard non polar33892256
N-Acetyl-4-O-acetylneuraminic acid,4TMS,isomer #11CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O)(C(=O)O[Si](C)(C)C)O[C@H]1C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C2544.4Semi standard non polar33892256
N-Acetyl-4-O-acetylneuraminic acid,4TMS,isomer #12CC(=O)O[C@H]1C[C@@](O)(C(=O)O[Si](C)(C)C)O[C@@H](C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)[C@@H]1N(C(C)=O)[Si](C)(C)C2566.7Semi standard non polar33892256
N-Acetyl-4-O-acetylneuraminic acid,4TMS,isomer #13CC(=O)O[C@H]1C[C@@](O)(C(=O)O[Si](C)(C)C)O[C@@H](C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C)[C@@H]1N(C(C)=O)[Si](C)(C)C2560.4Semi standard non polar33892256
N-Acetyl-4-O-acetylneuraminic acid,4TMS,isomer #14CC(=O)O[C@H]1C[C@@](O)(C(=O)O)O[C@@H](C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)[C@@H]1N(C(C)=O)[Si](C)(C)C2573.9Semi standard non polar33892256
N-Acetyl-4-O-acetylneuraminic acid,4TMS,isomer #15CC(=O)O[C@H]1C[C@@](O)(C(=O)O[Si](C)(C)C)O[C@@H](C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C)[C@@H]1N(C(C)=O)[Si](C)(C)C2562.8Semi standard non polar33892256
N-Acetyl-4-O-acetylneuraminic acid,4TMS,isomer #2CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@H]1C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C2544.2Semi standard non polar33892256
N-Acetyl-4-O-acetylneuraminic acid,4TMS,isomer #3CC(=O)O[C@H]1C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@@H](C(O[Si](C)(C)C)C(O)CO)[C@@H]1N(C(C)=O)[Si](C)(C)C2563.1Semi standard non polar33892256
N-Acetyl-4-O-acetylneuraminic acid,4TMS,isomer #4CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@H]1C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C2533.3Semi standard non polar33892256
N-Acetyl-4-O-acetylneuraminic acid,4TMS,isomer #5CC(=O)O[C@H]1C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@@H](C(O)C(CO)O[Si](C)(C)C)[C@@H]1N(C(C)=O)[Si](C)(C)C2566.9Semi standard non polar33892256
N-Acetyl-4-O-acetylneuraminic acid,4TMS,isomer #6CC(=O)O[C@H]1C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@@H](C(O)C(O)CO[Si](C)(C)C)[C@@H]1N(C(C)=O)[Si](C)(C)C2563.6Semi standard non polar33892256
N-Acetyl-4-O-acetylneuraminic acid,4TMS,isomer #7CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@H]1C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C2563.4Semi standard non polar33892256
N-Acetyl-4-O-acetylneuraminic acid,4TMS,isomer #8CC(=O)O[C@H]1C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@@H](C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)[C@@H]1N(C(C)=O)[Si](C)(C)C2604.1Semi standard non polar33892256
N-Acetyl-4-O-acetylneuraminic acid,4TMS,isomer #9CC(=O)O[C@H]1C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@@H](C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C)[C@@H]1N(C(C)=O)[Si](C)(C)C2591.3Semi standard non polar33892256
N-Acetyl-4-O-acetylneuraminic acid,5TMS,isomer #1CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@H]1C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C2536.5Semi standard non polar33892256
N-Acetyl-4-O-acetylneuraminic acid,5TMS,isomer #2CC(=O)O[C@H]1C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@@H](C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)[C@@H]1N(C(C)=O)[Si](C)(C)C2571.8Semi standard non polar33892256
N-Acetyl-4-O-acetylneuraminic acid,5TMS,isomer #3CC(=O)O[C@H]1C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@@H](C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C)[C@@H]1N(C(C)=O)[Si](C)(C)C2575.6Semi standard non polar33892256
N-Acetyl-4-O-acetylneuraminic acid,5TMS,isomer #4CC(=O)O[C@H]1C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@@H](C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C)[C@@H]1N(C(C)=O)[Si](C)(C)C2580.1Semi standard non polar33892256
N-Acetyl-4-O-acetylneuraminic acid,5TMS,isomer #5CC(=O)O[C@H]1C[C@@](O[Si](C)(C)C)(C(=O)O)O[C@@H](C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)[C@@H]1N(C(C)=O)[Si](C)(C)C2596.2Semi standard non polar33892256
N-Acetyl-4-O-acetylneuraminic acid,5TMS,isomer #6CC(=O)O[C@H]1C[C@@](O)(C(=O)O[Si](C)(C)C)O[C@@H](C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)[C@@H]1N(C(C)=O)[Si](C)(C)C2556.3Semi standard non polar33892256
N-Acetyl-4-O-acetylneuraminic acid,6TMS,isomer #1CC(=O)O[C@H]1C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@@H](C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)[C@@H]1N(C(C)=O)[Si](C)(C)C2601.6Semi standard non polar33892256
N-Acetyl-4-O-acetylneuraminic acid,6TMS,isomer #1CC(=O)O[C@H]1C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@@H](C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)[C@@H]1N(C(C)=O)[Si](C)(C)C2733.0Standard non polar33892256
N-Acetyl-4-O-acetylneuraminic acid,6TMS,isomer #1CC(=O)O[C@H]1C[C@@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)O[C@@H](C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)[C@@H]1N(C(C)=O)[Si](C)(C)C2932.4Standard polar33892256
N-Acetyl-4-O-acetylneuraminic acid,1TBDMS,isomer #1CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O)O[C@H]1C(O)C(O)CO2786.1Semi standard non polar33892256
N-Acetyl-4-O-acetylneuraminic acid,1TBDMS,isomer #2CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O)(C(=O)O)O[C@H]1C(O[Si](C)(C)C(C)(C)C)C(O)CO2775.2Semi standard non polar33892256
N-Acetyl-4-O-acetylneuraminic acid,1TBDMS,isomer #3CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O)(C(=O)O)O[C@H]1C(O)C(CO)O[Si](C)(C)C(C)(C)C2789.3Semi standard non polar33892256
N-Acetyl-4-O-acetylneuraminic acid,1TBDMS,isomer #4CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O)(C(=O)O)O[C@H]1C(O)C(O)CO[Si](C)(C)C(C)(C)C2783.0Semi standard non polar33892256
N-Acetyl-4-O-acetylneuraminic acid,1TBDMS,isomer #5CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1C(O)C(O)CO2755.2Semi standard non polar33892256
N-Acetyl-4-O-acetylneuraminic acid,1TBDMS,isomer #6CC(=O)O[C@H]1C[C@@](O)(C(=O)O)O[C@@H](C(O)C(O)CO)[C@@H]1N(C(C)=O)[Si](C)(C)C(C)(C)C2763.9Semi standard non polar33892256
N-Acetyl-4-O-acetylneuraminic acid,2TBDMS,isomer #1CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1C(O)C(O)CO2994.7Semi standard non polar33892256
N-Acetyl-4-O-acetylneuraminic acid,2TBDMS,isomer #10CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1C(O)C(CO)O[Si](C)(C)C(C)(C)C2972.6Semi standard non polar33892256
N-Acetyl-4-O-acetylneuraminic acid,2TBDMS,isomer #11CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O)(C(=O)O)O[C@H]1C(O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2976.4Semi standard non polar33892256
N-Acetyl-4-O-acetylneuraminic acid,2TBDMS,isomer #12CC(=O)O[C@H]1C[C@@](O)(C(=O)O)O[C@@H](C(O)C(CO)O[Si](C)(C)C(C)(C)C)[C@@H]1N(C(C)=O)[Si](C)(C)C(C)(C)C2992.1Semi standard non polar33892256
N-Acetyl-4-O-acetylneuraminic acid,2TBDMS,isomer #13CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1C(O)C(O)CO[Si](C)(C)C(C)(C)C2979.5Semi standard non polar33892256
N-Acetyl-4-O-acetylneuraminic acid,2TBDMS,isomer #14CC(=O)O[C@H]1C[C@@](O)(C(=O)O)O[C@@H](C(O)C(O)CO[Si](C)(C)C(C)(C)C)[C@@H]1N(C(C)=O)[Si](C)(C)C(C)(C)C2998.6Semi standard non polar33892256
N-Acetyl-4-O-acetylneuraminic acid,2TBDMS,isomer #15CC(=O)O[C@H]1C[C@@](O)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@@H](C(O)C(O)CO)[C@@H]1N(C(C)=O)[Si](C)(C)C(C)(C)C2970.0Semi standard non polar33892256
N-Acetyl-4-O-acetylneuraminic acid,2TBDMS,isomer #2CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O)O[C@H]1C(O[Si](C)(C)C(C)(C)C)C(O)CO2989.6Semi standard non polar33892256
N-Acetyl-4-O-acetylneuraminic acid,2TBDMS,isomer #3CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O)O[C@H]1C(O)C(CO)O[Si](C)(C)C(C)(C)C3012.7Semi standard non polar33892256
N-Acetyl-4-O-acetylneuraminic acid,2TBDMS,isomer #4CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O)O[C@H]1C(O)C(O)CO[Si](C)(C)C(C)(C)C3009.9Semi standard non polar33892256
N-Acetyl-4-O-acetylneuraminic acid,2TBDMS,isomer #5CC(=O)O[C@H]1C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O)O[C@@H](C(O)C(O)CO)[C@@H]1N(C(C)=O)[Si](C)(C)C(C)(C)C2992.0Semi standard non polar33892256
N-Acetyl-4-O-acetylneuraminic acid,2TBDMS,isomer #6CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1C(O[Si](C)(C)C(C)(C)C)C(O)CO2962.0Semi standard non polar33892256
N-Acetyl-4-O-acetylneuraminic acid,2TBDMS,isomer #7CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O)(C(=O)O)O[C@H]1C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C2976.1Semi standard non polar33892256
N-Acetyl-4-O-acetylneuraminic acid,2TBDMS,isomer #8CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O)(C(=O)O)O[C@H]1C(O[Si](C)(C)C(C)(C)C)C(O)CO[Si](C)(C)C(C)(C)C2975.8Semi standard non polar33892256
N-Acetyl-4-O-acetylneuraminic acid,2TBDMS,isomer #9CC(=O)O[C@H]1C[C@@](O)(C(=O)O)O[C@@H](C(O[Si](C)(C)C(C)(C)C)C(O)CO)[C@@H]1N(C(C)=O)[Si](C)(C)C(C)(C)C2983.6Semi standard non polar33892256
N-Acetyl-4-O-acetylneuraminic acid,3TBDMS,isomer #1CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1C(O[Si](C)(C)C(C)(C)C)C(O)CO3185.1Semi standard non polar33892256
N-Acetyl-4-O-acetylneuraminic acid,3TBDMS,isomer #10CC(=O)O[C@H]1C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O)O[C@@H](C(O)C(O)CO[Si](C)(C)C(C)(C)C)[C@@H]1N(C(C)=O)[Si](C)(C)C(C)(C)C3226.9Semi standard non polar33892256
N-Acetyl-4-O-acetylneuraminic acid,3TBDMS,isomer #11CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C3186.3Semi standard non polar33892256
N-Acetyl-4-O-acetylneuraminic acid,3TBDMS,isomer #12CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1C(O[Si](C)(C)C(C)(C)C)C(O)CO[Si](C)(C)C(C)(C)C3196.1Semi standard non polar33892256
N-Acetyl-4-O-acetylneuraminic acid,3TBDMS,isomer #13CC(=O)O[C@H]1C[C@@](O)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@@H](C(O[Si](C)(C)C(C)(C)C)C(O)CO)[C@@H]1N(C(C)=O)[Si](C)(C)C(C)(C)C3190.3Semi standard non polar33892256
N-Acetyl-4-O-acetylneuraminic acid,3TBDMS,isomer #14CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O)(C(=O)O)O[C@H]1C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3177.7Semi standard non polar33892256
N-Acetyl-4-O-acetylneuraminic acid,3TBDMS,isomer #15CC(=O)O[C@H]1C[C@@](O)(C(=O)O)O[C@@H](C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C)[C@@H]1N(C(C)=O)[Si](C)(C)C(C)(C)C3203.3Semi standard non polar33892256
N-Acetyl-4-O-acetylneuraminic acid,3TBDMS,isomer #16CC(=O)O[C@H]1C[C@@](O)(C(=O)O)O[C@@H](C(O[Si](C)(C)C(C)(C)C)C(O)CO[Si](C)(C)C(C)(C)C)[C@@H]1N(C(C)=O)[Si](C)(C)C(C)(C)C3216.4Semi standard non polar33892256
N-Acetyl-4-O-acetylneuraminic acid,3TBDMS,isomer #17CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1C(O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3198.3Semi standard non polar33892256
N-Acetyl-4-O-acetylneuraminic acid,3TBDMS,isomer #18CC(=O)O[C@H]1C[C@@](O)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@@H](C(O)C(CO)O[Si](C)(C)C(C)(C)C)[C@@H]1N(C(C)=O)[Si](C)(C)C(C)(C)C3196.0Semi standard non polar33892256
N-Acetyl-4-O-acetylneuraminic acid,3TBDMS,isomer #19CC(=O)O[C@H]1C[C@@](O)(C(=O)O)O[C@@H](C(O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H]1N(C(C)=O)[Si](C)(C)C(C)(C)C3211.0Semi standard non polar33892256
N-Acetyl-4-O-acetylneuraminic acid,3TBDMS,isomer #2CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1C(O)C(CO)O[Si](C)(C)C(C)(C)C3193.9Semi standard non polar33892256
N-Acetyl-4-O-acetylneuraminic acid,3TBDMS,isomer #20CC(=O)O[C@H]1C[C@@](O)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@@H](C(O)C(O)CO[Si](C)(C)C(C)(C)C)[C@@H]1N(C(C)=O)[Si](C)(C)C(C)(C)C3208.9Semi standard non polar33892256
N-Acetyl-4-O-acetylneuraminic acid,3TBDMS,isomer #3CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1C(O)C(O)CO[Si](C)(C)C(C)(C)C3203.5Semi standard non polar33892256
N-Acetyl-4-O-acetylneuraminic acid,3TBDMS,isomer #4CC(=O)O[C@H]1C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@@H](C(O)C(O)CO)[C@@H]1N(C(C)=O)[Si](C)(C)C(C)(C)C3207.3Semi standard non polar33892256
N-Acetyl-4-O-acetylneuraminic acid,3TBDMS,isomer #5CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O)O[C@H]1C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C3198.0Semi standard non polar33892256
N-Acetyl-4-O-acetylneuraminic acid,3TBDMS,isomer #6CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O)O[C@H]1C(O[Si](C)(C)C(C)(C)C)C(O)CO[Si](C)(C)C(C)(C)C3210.0Semi standard non polar33892256
N-Acetyl-4-O-acetylneuraminic acid,3TBDMS,isomer #7CC(=O)O[C@H]1C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O)O[C@@H](C(O[Si](C)(C)C(C)(C)C)C(O)CO)[C@@H]1N(C(C)=O)[Si](C)(C)C(C)(C)C3213.9Semi standard non polar33892256
N-Acetyl-4-O-acetylneuraminic acid,3TBDMS,isomer #8CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O)O[C@H]1C(O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3216.6Semi standard non polar33892256
N-Acetyl-4-O-acetylneuraminic acid,3TBDMS,isomer #9CC(=O)O[C@H]1C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O)O[C@@H](C(O)C(CO)O[Si](C)(C)C(C)(C)C)[C@@H]1N(C(C)=O)[Si](C)(C)C(C)(C)C3218.8Semi standard non polar33892256
N-Acetyl-4-O-acetylneuraminic acid,4TBDMS,isomer #1CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C3370.9Semi standard non polar33892256
N-Acetyl-4-O-acetylneuraminic acid,4TBDMS,isomer #10CC(=O)O[C@H]1C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O)O[C@@H](C(O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H]1N(C(C)=O)[Si](C)(C)C(C)(C)C3430.1Semi standard non polar33892256
N-Acetyl-4-O-acetylneuraminic acid,4TBDMS,isomer #11CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3400.5Semi standard non polar33892256
N-Acetyl-4-O-acetylneuraminic acid,4TBDMS,isomer #12CC(=O)O[C@H]1C[C@@](O)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@@H](C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C)[C@@H]1N(C(C)=O)[Si](C)(C)C(C)(C)C3393.9Semi standard non polar33892256
N-Acetyl-4-O-acetylneuraminic acid,4TBDMS,isomer #13CC(=O)O[C@H]1C[C@@](O)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@@H](C(O[Si](C)(C)C(C)(C)C)C(O)CO[Si](C)(C)C(C)(C)C)[C@@H]1N(C(C)=O)[Si](C)(C)C(C)(C)C3411.8Semi standard non polar33892256
N-Acetyl-4-O-acetylneuraminic acid,4TBDMS,isomer #14CC(=O)O[C@H]1C[C@@](O)(C(=O)O)O[C@@H](C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H]1N(C(C)=O)[Si](C)(C)C(C)(C)C3412.6Semi standard non polar33892256
N-Acetyl-4-O-acetylneuraminic acid,4TBDMS,isomer #15CC(=O)O[C@H]1C[C@@](O)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@@H](C(O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H]1N(C(C)=O)[Si](C)(C)C(C)(C)C3413.3Semi standard non polar33892256
N-Acetyl-4-O-acetylneuraminic acid,4TBDMS,isomer #2CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1C(O[Si](C)(C)C(C)(C)C)C(O)CO[Si](C)(C)C(C)(C)C3379.6Semi standard non polar33892256
N-Acetyl-4-O-acetylneuraminic acid,4TBDMS,isomer #3CC(=O)O[C@H]1C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@@H](C(O[Si](C)(C)C(C)(C)C)C(O)CO)[C@@H]1N(C(C)=O)[Si](C)(C)C(C)(C)C3396.2Semi standard non polar33892256
N-Acetyl-4-O-acetylneuraminic acid,4TBDMS,isomer #4CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1C(O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3390.9Semi standard non polar33892256
N-Acetyl-4-O-acetylneuraminic acid,4TBDMS,isomer #5CC(=O)O[C@H]1C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@@H](C(O)C(CO)O[Si](C)(C)C(C)(C)C)[C@@H]1N(C(C)=O)[Si](C)(C)C(C)(C)C3411.7Semi standard non polar33892256
N-Acetyl-4-O-acetylneuraminic acid,4TBDMS,isomer #6CC(=O)O[C@H]1C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)O[C@@H](C(O)C(O)CO[Si](C)(C)C(C)(C)C)[C@@H]1N(C(C)=O)[Si](C)(C)C(C)(C)C3414.1Semi standard non polar33892256
N-Acetyl-4-O-acetylneuraminic acid,4TBDMS,isomer #7CC(=O)N[C@@H]1[C@@H](OC(C)=O)C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O)O[C@H]1C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3399.6Semi standard non polar33892256
N-Acetyl-4-O-acetylneuraminic acid,4TBDMS,isomer #8CC(=O)O[C@H]1C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O)O[C@@H](C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C)[C@@H]1N(C(C)=O)[Si](C)(C)C(C)(C)C3412.3Semi standard non polar33892256
N-Acetyl-4-O-acetylneuraminic acid,4TBDMS,isomer #9CC(=O)O[C@H]1C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O)O[C@@H](C(O[Si](C)(C)C(C)(C)C)C(O)CO[Si](C)(C)C(C)(C)C)[C@@H]1N(C(C)=O)[Si](C)(C)C(C)(C)C3426.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetyl-4-O-acetylneuraminic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-03ec-9023000000-ceae40b20fb24704fc1b2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetyl-4-O-acetylneuraminic acid GC-MS (4 TMS) - 70eV, Positivesplash10-00di-6270269000-05962272f177564721322017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetyl-4-O-acetylneuraminic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetyl-4-O-acetylneuraminic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetyl-4-O-acetylneuraminic acid GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetyl-4-O-acetylneuraminic acid GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetyl-4-O-acetylneuraminic acid GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetyl-4-O-acetylneuraminic acid GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetyl-4-O-acetylneuraminic acid GC-MS (TMS_1_6) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetyl-4-O-acetylneuraminic acid GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetyl-4-O-acetylneuraminic acid GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetyl-4-O-acetylneuraminic acid GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetyl-4-O-acetylneuraminic acid GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetyl-4-O-acetylneuraminic acid GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetyl-4-O-acetylneuraminic acid GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetyl-4-O-acetylneuraminic acid GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetyl-4-O-acetylneuraminic acid GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetyl-4-O-acetylneuraminic acid GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetyl-4-O-acetylneuraminic acid GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetyl-4-O-acetylneuraminic acid GC-MS (TMS_2_11) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetyl-4-O-acetylneuraminic acid GC-MS (TMS_2_12) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetyl-4-O-acetylneuraminic acid GC-MS (TMS_2_13) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetyl-4-O-acetylneuraminic acid GC-MS (TMS_2_14) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetyl-4-O-acetylneuraminic acid GC-MS (TMS_2_15) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetyl-4-O-acetylneuraminic acid GC-MS (TMS_3_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetyl-4-O-acetylneuraminic acid 10V, Positive-QTOFsplash10-0gwf-1049000000-ff6c316b159ea09aabc42017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetyl-4-O-acetylneuraminic acid 20V, Positive-QTOFsplash10-03dl-9052000000-31a89bc21243d9ec7aa92017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetyl-4-O-acetylneuraminic acid 40V, Positive-QTOFsplash10-01ox-9350000000-e80c07c98be4c87864472017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetyl-4-O-acetylneuraminic acid 10V, Negative-QTOFsplash10-0kac-3197000000-301a2e7803d04e959a182017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetyl-4-O-acetylneuraminic acid 20V, Negative-QTOFsplash10-0a4l-9580000000-a3cb7efe371d706a62692017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetyl-4-O-acetylneuraminic acid 40V, Negative-QTOFsplash10-0a4i-9200000000-e088bc9bb343d14374562017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetyl-4-O-acetylneuraminic acid 10V, Negative-QTOFsplash10-0pvu-7069000000-28cea8c0f9552dc306c12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetyl-4-O-acetylneuraminic acid 20V, Negative-QTOFsplash10-0a4i-9030000000-8dfb7a3845c79d40d05a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetyl-4-O-acetylneuraminic acid 40V, Negative-QTOFsplash10-0a4i-9240000000-f4f783c555d752999f372021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetyl-4-O-acetylneuraminic acid 10V, Positive-QTOFsplash10-0ul0-0049000000-71afb2af5f35ae6811c42021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetyl-4-O-acetylneuraminic acid 20V, Positive-QTOFsplash10-0w30-0197000000-3514308aca46ccb2f36a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetyl-4-O-acetylneuraminic acid 40V, Positive-QTOFsplash10-01qc-6590000000-cd292115e7558d04f9a12021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm (predicted from logP)
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022250
KNApSAcK IDNot Available
Chemspider ID389185
KEGG Compound IDC04015
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID5761
PubChem Compound440197
PDB IDNot Available
ChEBI ID32844
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1897321
References
Synthesis ReferenceOgura, Haruo; Furuhata, Kimio; Sato, Shingo; Anazawa, Katsuko; Shidori, Yoshiyasu; Ito, Masayoshi. A process for preparation of N-acetyl-4-O-acetylneuraminic acid, a ganglioside intermediate. Jpn. Kokai Tokkyo Koho (1988), 7 pp. CODEN: JKXXAF JP 63044587 A 19880225 Showa. CAN 109:110857 AN 1988:510857
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]