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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2021-10-13 04:31:04 UTC
HMDB IDHMDB0000794
Secondary Accession Numbers
  • HMDB00794
Metabolite Identification
Common NameN-Acetyl-9-O-acetylneuraminic acid
DescriptionN-Acetyl-9-O-acetylneuraminic acid (alternatively 9-O-acetyl-N-acetylneuraminic acid) is an O acetylated sialic acid identified in human colon by using high-pressure liquid chromatography and gas-liquid chromatography/mass spectrometry (PMID 3623000 ). It also has been suggested that 9-O-acetyl-N-acetylneuraminic acid is an essential component of the cell surface receptor of influenza C virus (PMID 3700379 ).
Structure
Data?1582752157
Synonyms
ValueSource
9-AnanaChEBI
9-O-Acetyl-N-acetylneuraminic acidChEBI
9-O-Acetylsialic acidChEBI
9-O-Acetyl-N-acetylneuraminateGenerator
9-O-AcetylsialateGenerator
N-Acetyl-9-O-acetylneuraminateGenerator
N,9-O-DiacetylneuraminateHMDB
N,9-O-Diacetylneuraminic acidHMDB
Neu5,9ac2HMDB
Chemical FormulaC13H21NO10
Average Molecular Weight351.3065
Monoisotopic Molecular Weight351.116545897
IUPAC Name(2S,4S,5R,6R)-6-[(1R,2R)-3-(acetyloxy)-1,2-dihydroxypropyl]-5-acetamido-2,4-dihydroxyoxane-2-carboxylic acid
Traditional Name9-O-acetylsialic acid
CAS Registry Number55717-54-9
SMILES
CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(O[C@H]1[C@H](O)[C@H](O)COC(C)=O)C(O)=O
InChI Identifier
InChI=1S/C13H21NO10/c1-5(15)14-9-7(17)3-13(22,12(20)21)24-11(9)10(19)8(18)4-23-6(2)16/h7-11,17-19,22H,3-4H2,1-2H3,(H,14,15)(H,20,21)/t7-,8+,9+,10+,11+,13-/m0/s1
InChI KeyNYWZBRWKDRMPAS-GRRZBWEESA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as neuraminic acids. These are carbohydrate derivatives containing a neuraminic acid moiety.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentNeuraminic acids
Alternative Parents
Substituents
  • Neuraminic acid
  • C-glucuronide
  • C-glycosyl compound
  • Glycosyl compound
  • Alpha-hydroxy acid
  • Dicarboxylic acid or derivatives
  • Hydroxy acid
  • Pyran
  • Oxane
  • Carboxylic acid ester
  • Hemiacetal
  • Secondary alcohol
  • Carboximidic acid
  • Carboximidic acid derivative
  • Carboxylic acid derivative
  • Carboxylic acid
  • Oxacycle
  • Organoheterocyclic compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic oxide
  • Carbonyl group
  • Alcohol
  • Organonitrogen compound
  • Aliphatic heteromonocyclic compound
Molecular 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 Solubility103 g/LALOGPS
logP-2.4ALOGPS
logP-3.1ChemAxon
logS-0.53ALOGPS
pKa (Strongest Acidic)2.84ChemAxon
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
Polarizability31.82 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]+180.97731661259
DarkChem[M-H]-173.89731661259
AllCCS[M+H]+178.70332859911
AllCCS[M-H]-178.12232859911
DeepCCS[M+H]+178.43930932474
DeepCCS[M-H]-176.04430932474
DeepCCS[M-2H]-209.08430932474
DeepCCS[M+Na]+184.35230932474
AllCCS[M+H]+178.732859911
AllCCS[M+H-H2O]+175.932859911
AllCCS[M+NH4]+181.332859911
AllCCS[M+Na]+182.132859911
AllCCS[M-H]-178.132859911
AllCCS[M+Na-2H]-178.232859911
AllCCS[M+HCOO]-178.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
N-Acetyl-9-O-acetylneuraminic acidCC(=O)N[C@@H]1[C@@H](O)C[C@](O)(O[C@H]1[C@H](O)[C@H](O)COC(C)=O)C(O)=O4335.0Standard polar33892256
N-Acetyl-9-O-acetylneuraminic acidCC(=O)N[C@@H]1[C@@H](O)C[C@](O)(O[C@H]1[C@H](O)[C@H](O)COC(C)=O)C(O)=O2376.4Standard non polar33892256
N-Acetyl-9-O-acetylneuraminic acidCC(=O)N[C@@H]1[C@@H](O)C[C@](O)(O[C@H]1[C@H](O)[C@H](O)COC(C)=O)C(O)=O2887.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
N-Acetyl-9-O-acetylneuraminic acid,1TMS,isomer #1CC(=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)COC(C)=O2530.9Semi standard non polar33892256
N-Acetyl-9-O-acetylneuraminic acid,1TMS,isomer #2CC(=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)COC(C)=O2577.8Semi standard non polar33892256
N-Acetyl-9-O-acetylneuraminic acid,1TMS,isomer #3CC(=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)COC(C)=O2548.1Semi standard non polar33892256
N-Acetyl-9-O-acetylneuraminic acid,1TMS,isomer #4CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O)[C@@H](COC(C)=O)O[Si](C)(C)C2535.8Semi standard non polar33892256
N-Acetyl-9-O-acetylneuraminic acid,1TMS,isomer #5CC(=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)COC(C)=O2514.7Semi standard non polar33892256
N-Acetyl-9-O-acetylneuraminic acid,1TMS,isomer #6CC(=O)OC[C@@H](O)[C@@H](O)[C@@H]1O[C@](O)(C(=O)O)C[C@H](O)[C@H]1N(C(C)=O)[Si](C)(C)C2561.3Semi standard non polar33892256
N-Acetyl-9-O-acetylneuraminic acid,2TMS,isomer #1CC(=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)COC(C)=O2551.7Semi standard non polar33892256
N-Acetyl-9-O-acetylneuraminic acid,2TMS,isomer #10CC(=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)COC(C)=O2562.4Semi standard non polar33892256
N-Acetyl-9-O-acetylneuraminic acid,2TMS,isomer #11CC(=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](COC(C)=O)O[Si](C)(C)C2541.8Semi standard non polar33892256
N-Acetyl-9-O-acetylneuraminic acid,2TMS,isomer #12CC(=O)OC[C@@H](O)[C@@H](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)C2562.8Semi standard non polar33892256
N-Acetyl-9-O-acetylneuraminic acid,2TMS,isomer #13CC(=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](COC(C)=O)O[Si](C)(C)C2520.9Semi standard non polar33892256
N-Acetyl-9-O-acetylneuraminic acid,2TMS,isomer #14CC(=O)OC[C@@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[C@](O)(C(=O)O)C[C@H](O)[C@H]1N(C(C)=O)[Si](C)(C)C2539.4Semi standard non polar33892256
N-Acetyl-9-O-acetylneuraminic acid,2TMS,isomer #15CC(=O)OC[C@@H](O)[C@@H](O)[C@@H]1O[C@](O)(C(=O)O[Si](C)(C)C)C[C@H](O)[C@H]1N(C(C)=O)[Si](C)(C)C2517.4Semi standard non polar33892256
N-Acetyl-9-O-acetylneuraminic acid,2TMS,isomer #2CC(=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)COC(C)=O2502.0Semi standard non polar33892256
N-Acetyl-9-O-acetylneuraminic acid,2TMS,isomer #3CC(=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)COC(C)=O2551.5Semi standard non polar33892256
N-Acetyl-9-O-acetylneuraminic acid,2TMS,isomer #4CC(=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](COC(C)=O)O[Si](C)(C)C2524.4Semi standard non polar33892256
N-Acetyl-9-O-acetylneuraminic acid,2TMS,isomer #5CC(=O)OC[C@@H](O)[C@@H](O)[C@@H]1O[C@](O)(C(=O)O)C[C@H](O[Si](C)(C)C)[C@H]1N(C(C)=O)[Si](C)(C)C2558.4Semi standard non polar33892256
N-Acetyl-9-O-acetylneuraminic acid,2TMS,isomer #6CC(=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)COC(C)=O2523.0Semi standard non polar33892256
N-Acetyl-9-O-acetylneuraminic acid,2TMS,isomer #7CC(=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)COC(C)=O2587.9Semi standard non polar33892256
N-Acetyl-9-O-acetylneuraminic acid,2TMS,isomer #8CC(=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](COC(C)=O)O[Si](C)(C)C2573.1Semi standard non polar33892256
N-Acetyl-9-O-acetylneuraminic acid,2TMS,isomer #9CC(=O)OC[C@@H](O)[C@@H](O)[C@@H]1O[C@](O[Si](C)(C)C)(C(=O)O)C[C@H](O)[C@H]1N(C(C)=O)[Si](C)(C)C2583.1Semi standard non polar33892256
N-Acetyl-9-O-acetylneuraminic acid,3TMS,isomer #1CC(=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)COC(C)=O2528.1Semi standard non polar33892256
N-Acetyl-9-O-acetylneuraminic acid,3TMS,isomer #10CC(=O)OC[C@@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[C@](O)(C(=O)O)C[C@H](O[Si](C)(C)C)[C@H]1N(C(C)=O)[Si](C)(C)C2563.8Semi standard non polar33892256
N-Acetyl-9-O-acetylneuraminic acid,3TMS,isomer #11CC(=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)COC(C)=O2576.0Semi standard non polar33892256
N-Acetyl-9-O-acetylneuraminic acid,3TMS,isomer #12CC(=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](COC(C)=O)O[Si](C)(C)C2553.2Semi standard non polar33892256
N-Acetyl-9-O-acetylneuraminic acid,3TMS,isomer #13CC(=O)OC[C@@H](O)[C@@H](O)[C@@H]1O[C@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)C[C@H](O)[C@H]1N(C(C)=O)[Si](C)(C)C2555.5Semi standard non polar33892256
N-Acetyl-9-O-acetylneuraminic acid,3TMS,isomer #14CC(=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](COC(C)=O)O[Si](C)(C)C2589.7Semi standard non polar33892256
N-Acetyl-9-O-acetylneuraminic acid,3TMS,isomer #15CC(=O)OC[C@@H](O)[C@@H](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)C2605.1Semi standard non polar33892256
N-Acetyl-9-O-acetylneuraminic acid,3TMS,isomer #16CC(=O)OC[C@@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[C@](O[Si](C)(C)C)(C(=O)O)C[C@H](O)[C@H]1N(C(C)=O)[Si](C)(C)C2583.8Semi standard non polar33892256
N-Acetyl-9-O-acetylneuraminic acid,3TMS,isomer #17CC(=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](COC(C)=O)O[Si](C)(C)C2576.4Semi standard non polar33892256
N-Acetyl-9-O-acetylneuraminic acid,3TMS,isomer #18CC(=O)OC[C@@H](O)[C@@H](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)C2558.8Semi standard non polar33892256
N-Acetyl-9-O-acetylneuraminic acid,3TMS,isomer #19CC(=O)OC[C@@H](O[Si](C)(C)C)[C@@H](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)C2561.9Semi standard non polar33892256
N-Acetyl-9-O-acetylneuraminic acid,3TMS,isomer #2CC(=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)COC(C)=O2592.5Semi standard non polar33892256
N-Acetyl-9-O-acetylneuraminic acid,3TMS,isomer #20CC(=O)OC[C@@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[C@](O)(C(=O)O[Si](C)(C)C)C[C@H](O)[C@H]1N(C(C)=O)[Si](C)(C)C2528.7Semi standard non polar33892256
N-Acetyl-9-O-acetylneuraminic acid,3TMS,isomer #3CC(=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](COC(C)=O)O[Si](C)(C)C2570.7Semi standard non polar33892256
N-Acetyl-9-O-acetylneuraminic acid,3TMS,isomer #4CC(=O)OC[C@@H](O)[C@@H](O)[C@@H]1O[C@](O[Si](C)(C)C)(C(=O)O)C[C@H](O[Si](C)(C)C)[C@H]1N(C(C)=O)[Si](C)(C)C2581.2Semi standard non polar33892256
N-Acetyl-9-O-acetylneuraminic acid,3TMS,isomer #5CC(=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)COC(C)=O2580.4Semi standard non polar33892256
N-Acetyl-9-O-acetylneuraminic acid,3TMS,isomer #6CC(=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](COC(C)=O)O[Si](C)(C)C2540.2Semi standard non polar33892256
N-Acetyl-9-O-acetylneuraminic acid,3TMS,isomer #7CC(=O)OC[C@@H](O)[C@@H](O)[C@@H]1O[C@](O)(C(=O)O[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@H]1N(C(C)=O)[Si](C)(C)C2552.3Semi standard non polar33892256
N-Acetyl-9-O-acetylneuraminic acid,3TMS,isomer #8CC(=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](COC(C)=O)O[Si](C)(C)C2546.8Semi standard non polar33892256
N-Acetyl-9-O-acetylneuraminic acid,3TMS,isomer #9CC(=O)OC[C@@H](O)[C@@H](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)C2586.5Semi standard non polar33892256
N-Acetyl-9-O-acetylneuraminic acid,4TMS,isomer #1CC(=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)COC(C)=O2579.3Semi standard non polar33892256
N-Acetyl-9-O-acetylneuraminic acid,4TMS,isomer #10CC(=O)OC[C@@H](O[Si](C)(C)C)[C@@H](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)C2591.0Semi standard non polar33892256
N-Acetyl-9-O-acetylneuraminic acid,4TMS,isomer #11CC(=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](COC(C)=O)O[Si](C)(C)C2582.2Semi standard non polar33892256
N-Acetyl-9-O-acetylneuraminic acid,4TMS,isomer #12CC(=O)OC[C@@H](O)[C@@H](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)C2577.0Semi standard non polar33892256
N-Acetyl-9-O-acetylneuraminic acid,4TMS,isomer #13CC(=O)OC[C@@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[C@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)C[C@H](O)[C@H]1N(C(C)=O)[Si](C)(C)C2572.0Semi standard non polar33892256
N-Acetyl-9-O-acetylneuraminic acid,4TMS,isomer #14CC(=O)OC[C@@H](O[Si](C)(C)C)[C@@H](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)C2605.2Semi standard non polar33892256
N-Acetyl-9-O-acetylneuraminic acid,4TMS,isomer #15CC(=O)OC[C@@H](O[Si](C)(C)C)[C@@H](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)C2567.6Semi standard non polar33892256
N-Acetyl-9-O-acetylneuraminic acid,4TMS,isomer #2CC(=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](COC(C)=O)O[Si](C)(C)C2555.3Semi standard non polar33892256
N-Acetyl-9-O-acetylneuraminic acid,4TMS,isomer #3CC(=O)OC[C@@H](O)[C@@H](O)[C@@H]1O[C@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@H]1N(C(C)=O)[Si](C)(C)C2571.6Semi standard non polar33892256
N-Acetyl-9-O-acetylneuraminic acid,4TMS,isomer #4CC(=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](COC(C)=O)O[Si](C)(C)C2594.4Semi standard non polar33892256
N-Acetyl-9-O-acetylneuraminic acid,4TMS,isomer #5CC(=O)OC[C@@H](O)[C@@H](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)C2611.1Semi standard non polar33892256
N-Acetyl-9-O-acetylneuraminic acid,4TMS,isomer #6CC(=O)OC[C@@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[C@](O[Si](C)(C)C)(C(=O)O)C[C@H](O[Si](C)(C)C)[C@H]1N(C(C)=O)[Si](C)(C)C2597.8Semi standard non polar33892256
N-Acetyl-9-O-acetylneuraminic acid,4TMS,isomer #7CC(=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](COC(C)=O)O[Si](C)(C)C2576.2Semi standard non polar33892256
N-Acetyl-9-O-acetylneuraminic acid,4TMS,isomer #8CC(=O)OC[C@@H](O)[C@@H](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)C2583.7Semi standard non polar33892256
N-Acetyl-9-O-acetylneuraminic acid,4TMS,isomer #9CC(=O)OC[C@@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[C@](O)(C(=O)O[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@H]1N(C(C)=O)[Si](C)(C)C2567.6Semi standard non polar33892256
N-Acetyl-9-O-acetylneuraminic acid,5TMS,isomer #1CC(=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](COC(C)=O)O[Si](C)(C)C2575.4Semi standard non polar33892256
N-Acetyl-9-O-acetylneuraminic acid,5TMS,isomer #2CC(=O)OC[C@@H](O)[C@@H](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)C2604.5Semi standard non polar33892256
N-Acetyl-9-O-acetylneuraminic acid,5TMS,isomer #3CC(=O)OC[C@@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[C@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@H]1N(C(C)=O)[Si](C)(C)C2600.2Semi standard non polar33892256
N-Acetyl-9-O-acetylneuraminic acid,5TMS,isomer #4CC(=O)OC[C@@H](O[Si](C)(C)C)[C@@H](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)C2636.5Semi standard non polar33892256
N-Acetyl-9-O-acetylneuraminic acid,5TMS,isomer #5CC(=O)OC[C@@H](O[Si](C)(C)C)[C@@H](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)C2606.8Semi standard non polar33892256
N-Acetyl-9-O-acetylneuraminic acid,5TMS,isomer #6CC(=O)OC[C@@H](O[Si](C)(C)C)[C@@H](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)C2600.1Semi standard non polar33892256
N-Acetyl-9-O-acetylneuraminic acid,6TMS,isomer #1CC(=O)OC[C@@H](O[Si](C)(C)C)[C@@H](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)C2658.5Semi standard non polar33892256
N-Acetyl-9-O-acetylneuraminic acid,6TMS,isomer #1CC(=O)OC[C@@H](O[Si](C)(C)C)[C@@H](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)C2725.5Standard non polar33892256
N-Acetyl-9-O-acetylneuraminic acid,6TMS,isomer #1CC(=O)OC[C@@H](O[Si](C)(C)C)[C@@H](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)C2973.9Standard polar33892256
N-Acetyl-9-O-acetylneuraminic acid,1TBDMS,isomer #1CC(=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](O)[C@H](O)COC(C)=O2749.5Semi standard non polar33892256
N-Acetyl-9-O-acetylneuraminic acid,1TBDMS,isomer #2CC(=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](O)[C@H](O)COC(C)=O2797.0Semi standard non polar33892256
N-Acetyl-9-O-acetylneuraminic acid,1TBDMS,isomer #3CC(=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)(C)C)[C@H](O)COC(C)=O2784.1Semi standard non polar33892256
N-Acetyl-9-O-acetylneuraminic acid,1TBDMS,isomer #4CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O)[C@@H](COC(C)=O)O[Si](C)(C)C(C)(C)C2773.6Semi standard non polar33892256
N-Acetyl-9-O-acetylneuraminic acid,1TBDMS,isomer #5CC(=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](O)[C@H](O)COC(C)=O2767.5Semi standard non polar33892256
N-Acetyl-9-O-acetylneuraminic acid,1TBDMS,isomer #6CC(=O)OC[C@@H](O)[C@@H](O)[C@@H]1O[C@](O)(C(=O)O)C[C@H](O)[C@H]1N(C(C)=O)[Si](C)(C)C(C)(C)C2782.4Semi standard non polar33892256
N-Acetyl-9-O-acetylneuraminic acid,2TBDMS,isomer #1CC(=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](O)[C@H](O)COC(C)=O3003.1Semi standard non polar33892256
N-Acetyl-9-O-acetylneuraminic acid,2TBDMS,isomer #10CC(=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](O[Si](C)(C)C(C)(C)C)[C@H](O)COC(C)=O3033.2Semi standard non polar33892256
N-Acetyl-9-O-acetylneuraminic acid,2TBDMS,isomer #11CC(=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)(C)C)[C@@H](COC(C)=O)O[Si](C)(C)C(C)(C)C3015.9Semi standard non polar33892256
N-Acetyl-9-O-acetylneuraminic acid,2TBDMS,isomer #12CC(=O)OC[C@@H](O)[C@@H](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)C3008.9Semi standard non polar33892256
N-Acetyl-9-O-acetylneuraminic acid,2TBDMS,isomer #13CC(=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](O)[C@@H](COC(C)=O)O[Si](C)(C)C(C)(C)C3000.9Semi standard non polar33892256
N-Acetyl-9-O-acetylneuraminic acid,2TBDMS,isomer #14CC(=O)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[C@](O)(C(=O)O)C[C@H](O)[C@H]1N(C(C)=O)[Si](C)(C)C(C)(C)C2982.8Semi standard non polar33892256
N-Acetyl-9-O-acetylneuraminic acid,2TBDMS,isomer #15CC(=O)OC[C@@H](O)[C@@H](O)[C@@H]1O[C@](O)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@H](O)[C@H]1N(C(C)=O)[Si](C)(C)C(C)(C)C2981.8Semi standard non polar33892256
N-Acetyl-9-O-acetylneuraminic acid,2TBDMS,isomer #2CC(=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](O)[C@H](O)COC(C)=O2989.2Semi standard non polar33892256
N-Acetyl-9-O-acetylneuraminic acid,2TBDMS,isomer #3CC(=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](O[Si](C)(C)C(C)(C)C)[C@H](O)COC(C)=O3003.8Semi standard non polar33892256
N-Acetyl-9-O-acetylneuraminic acid,2TBDMS,isomer #4CC(=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](O)[C@@H](COC(C)=O)O[Si](C)(C)C(C)(C)C2988.0Semi standard non polar33892256
N-Acetyl-9-O-acetylneuraminic acid,2TBDMS,isomer #5CC(=O)OC[C@@H](O)[C@@H](O)[C@@H]1O[C@](O)(C(=O)O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1N(C(C)=O)[Si](C)(C)C(C)(C)C2998.5Semi standard non polar33892256
N-Acetyl-9-O-acetylneuraminic acid,2TBDMS,isomer #6CC(=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](O)[C@H](O)COC(C)=O3008.0Semi standard non polar33892256
N-Acetyl-9-O-acetylneuraminic acid,2TBDMS,isomer #7CC(=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](O[Si](C)(C)C(C)(C)C)[C@H](O)COC(C)=O3023.1Semi standard non polar33892256
N-Acetyl-9-O-acetylneuraminic acid,2TBDMS,isomer #8CC(=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](O)[C@@H](COC(C)=O)O[Si](C)(C)C(C)(C)C3021.1Semi standard non polar33892256
N-Acetyl-9-O-acetylneuraminic acid,2TBDMS,isomer #9CC(=O)OC[C@@H](O)[C@@H](O)[C@@H]1O[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@H](O)[C@H]1N(C(C)=O)[Si](C)(C)C(C)(C)C3009.2Semi standard non polar33892256
N-Acetyl-9-O-acetylneuraminic acid,3TBDMS,isomer #1CC(=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](O)[C@H](O)COC(C)=O3200.0Semi standard non polar33892256
N-Acetyl-9-O-acetylneuraminic acid,3TBDMS,isomer #10CC(=O)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[C@](O)(C(=O)O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1N(C(C)=O)[Si](C)(C)C(C)(C)C3217.1Semi standard non polar33892256
N-Acetyl-9-O-acetylneuraminic acid,3TBDMS,isomer #11CC(=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](O[Si](C)(C)C(C)(C)C)[C@H](O)COC(C)=O3237.2Semi standard non polar33892256
N-Acetyl-9-O-acetylneuraminic acid,3TBDMS,isomer #12CC(=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](O)[C@@H](COC(C)=O)O[Si](C)(C)C(C)(C)C3230.3Semi standard non polar33892256
N-Acetyl-9-O-acetylneuraminic acid,3TBDMS,isomer #13CC(=O)OC[C@@H](O)[C@@H](O)[C@@H]1O[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@H](O)[C@H]1N(C(C)=O)[Si](C)(C)C(C)(C)C3216.6Semi standard non polar33892256
N-Acetyl-9-O-acetylneuraminic acid,3TBDMS,isomer #14CC(=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](O[Si](C)(C)C(C)(C)C)[C@@H](COC(C)=O)O[Si](C)(C)C(C)(C)C3249.0Semi standard non polar33892256
N-Acetyl-9-O-acetylneuraminic acid,3TBDMS,isomer #15CC(=O)OC[C@@H](O)[C@@H](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)C3230.1Semi standard non polar33892256
N-Acetyl-9-O-acetylneuraminic acid,3TBDMS,isomer #16CC(=O)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@H](O)[C@H]1N(C(C)=O)[Si](C)(C)C(C)(C)C3220.7Semi standard non polar33892256
N-Acetyl-9-O-acetylneuraminic acid,3TBDMS,isomer #17CC(=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](O[Si](C)(C)C(C)(C)C)[C@@H](COC(C)=O)O[Si](C)(C)C(C)(C)C3253.6Semi standard non polar33892256
N-Acetyl-9-O-acetylneuraminic acid,3TBDMS,isomer #18CC(=O)OC[C@@H](O)[C@@H](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)C3221.5Semi standard non polar33892256
N-Acetyl-9-O-acetylneuraminic acid,3TBDMS,isomer #19CC(=O)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](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)C3230.9Semi standard non polar33892256
N-Acetyl-9-O-acetylneuraminic acid,3TBDMS,isomer #2CC(=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](O[Si](C)(C)C(C)(C)C)[C@H](O)COC(C)=O3229.5Semi standard non polar33892256
N-Acetyl-9-O-acetylneuraminic acid,3TBDMS,isomer #20CC(=O)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[C@](O)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@H](O)[C@H]1N(C(C)=O)[Si](C)(C)C(C)(C)C3207.4Semi standard non polar33892256
N-Acetyl-9-O-acetylneuraminic acid,3TBDMS,isomer #3CC(=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](O)[C@@H](COC(C)=O)O[Si](C)(C)C(C)(C)C3223.1Semi standard non polar33892256
N-Acetyl-9-O-acetylneuraminic acid,3TBDMS,isomer #4CC(=O)OC[C@@H](O)[C@@H](O)[C@@H]1O[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1N(C(C)=O)[Si](C)(C)C(C)(C)C3227.0Semi standard non polar33892256
N-Acetyl-9-O-acetylneuraminic acid,3TBDMS,isomer #5CC(=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](O[Si](C)(C)C(C)(C)C)[C@H](O)COC(C)=O3239.8Semi standard non polar33892256
N-Acetyl-9-O-acetylneuraminic acid,3TBDMS,isomer #6CC(=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](O)[C@@H](COC(C)=O)O[Si](C)(C)C(C)(C)C3212.7Semi standard non polar33892256
N-Acetyl-9-O-acetylneuraminic acid,3TBDMS,isomer #7CC(=O)OC[C@@H](O)[C@@H](O)[C@@H]1O[C@](O)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1N(C(C)=O)[Si](C)(C)C(C)(C)C3218.6Semi standard non polar33892256
N-Acetyl-9-O-acetylneuraminic acid,3TBDMS,isomer #8CC(=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](O[Si](C)(C)C(C)(C)C)[C@@H](COC(C)=O)O[Si](C)(C)C(C)(C)C3222.3Semi standard non polar33892256
N-Acetyl-9-O-acetylneuraminic acid,3TBDMS,isomer #9CC(=O)OC[C@@H](O)[C@@H](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)C3238.5Semi standard non polar33892256
N-Acetyl-9-O-acetylneuraminic acid,4TBDMS,isomer #1CC(=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](O[Si](C)(C)C(C)(C)C)[C@H](O)COC(C)=O3410.1Semi standard non polar33892256
N-Acetyl-9-O-acetylneuraminic acid,4TBDMS,isomer #10CC(=O)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](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)C3449.2Semi standard non polar33892256
N-Acetyl-9-O-acetylneuraminic acid,4TBDMS,isomer #11CC(=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](O[Si](C)(C)C(C)(C)C)[C@@H](COC(C)=O)O[Si](C)(C)C(C)(C)C3441.5Semi standard non polar33892256
N-Acetyl-9-O-acetylneuraminic acid,4TBDMS,isomer #12CC(=O)OC[C@@H](O)[C@@H](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)C3435.1Semi standard non polar33892256
N-Acetyl-9-O-acetylneuraminic acid,4TBDMS,isomer #13CC(=O)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@H](O)[C@H]1N(C(C)=O)[Si](C)(C)C(C)(C)C3430.1Semi standard non polar33892256
N-Acetyl-9-O-acetylneuraminic acid,4TBDMS,isomer #14CC(=O)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](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)C3455.2Semi standard non polar33892256
N-Acetyl-9-O-acetylneuraminic acid,4TBDMS,isomer #15CC(=O)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](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)C3445.7Semi standard non polar33892256
N-Acetyl-9-O-acetylneuraminic acid,4TBDMS,isomer #2CC(=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](O)[C@@H](COC(C)=O)O[Si](C)(C)C(C)(C)C3399.0Semi standard non polar33892256
N-Acetyl-9-O-acetylneuraminic acid,4TBDMS,isomer #3CC(=O)OC[C@@H](O)[C@@H](O)[C@@H]1O[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1N(C(C)=O)[Si](C)(C)C(C)(C)C3425.0Semi standard non polar33892256
N-Acetyl-9-O-acetylneuraminic acid,4TBDMS,isomer #4CC(=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](O[Si](C)(C)C(C)(C)C)[C@@H](COC(C)=O)O[Si](C)(C)C(C)(C)C3433.7Semi standard non polar33892256
N-Acetyl-9-O-acetylneuraminic acid,4TBDMS,isomer #5CC(=O)OC[C@@H](O)[C@@H](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)C3452.9Semi standard non polar33892256
N-Acetyl-9-O-acetylneuraminic acid,4TBDMS,isomer #6CC(=O)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1N(C(C)=O)[Si](C)(C)C(C)(C)C3445.0Semi standard non polar33892256
N-Acetyl-9-O-acetylneuraminic acid,4TBDMS,isomer #7CC(=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](O[Si](C)(C)C(C)(C)C)[C@@H](COC(C)=O)O[Si](C)(C)C(C)(C)C3442.8Semi standard non polar33892256
N-Acetyl-9-O-acetylneuraminic acid,4TBDMS,isomer #8CC(=O)OC[C@@H](O)[C@@H](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)C3450.0Semi standard non polar33892256
N-Acetyl-9-O-acetylneuraminic acid,4TBDMS,isomer #9CC(=O)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[C@](O)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1N(C(C)=O)[Si](C)(C)C(C)(C)C3426.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetyl-9-O-acetylneuraminic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-01po-7593000000-e05dad57fbe898c9de172017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetyl-9-O-acetylneuraminic acid GC-MS (4 TMS) - 70eV, Positivesplash10-0100-8440369000-d72cce691c935b92e2092017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetyl-9-O-acetylneuraminic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetyl-9-O-acetylneuraminic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetyl-9-O-acetylneuraminic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetyl-9-O-acetylneuraminic acid GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetyl-9-O-acetylneuraminic acid GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetyl-9-O-acetylneuraminic acid GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetyl-9-O-acetylneuraminic acid GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetyl-9-O-acetylneuraminic acid GC-MS (TMS_1_6) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetyl-9-O-acetylneuraminic acid GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetyl-9-O-acetylneuraminic acid GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetyl-9-O-acetylneuraminic acid GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetyl-9-O-acetylneuraminic acid GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetyl-9-O-acetylneuraminic acid GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetyl-9-O-acetylneuraminic acid GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetyl-9-O-acetylneuraminic acid GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetyl-9-O-acetylneuraminic acid GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetyl-9-O-acetylneuraminic acid GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetyl-9-O-acetylneuraminic acid GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetyl-9-O-acetylneuraminic acid GC-MS (TMS_2_11) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetyl-9-O-acetylneuraminic acid GC-MS (TMS_2_12) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetyl-9-O-acetylneuraminic acid GC-MS (TMS_2_13) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetyl-9-O-acetylneuraminic acid GC-MS (TMS_2_14) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetyl-9-O-acetylneuraminic acid GC-MS (TMS_2_15) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetyl-9-O-acetylneuraminic acid 10V, Negative-QTOFsplash10-0api-7895000000-b11db09415129c342d5c2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetyl-9-O-acetylneuraminic acid 20V, Negative-QTOFsplash10-052r-9110000000-dfddd11a074d59e9e2e92017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetyl-9-O-acetylneuraminic acid 40V, Negative-QTOFsplash10-0a4i-9300000000-87e57d7d5d8fafcb6b762017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetyl-9-O-acetylneuraminic acid 10V, Negative-QTOFsplash10-0udi-1029000000-6f5ac3ab81c24118c2fa2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetyl-9-O-acetylneuraminic acid 20V, Negative-QTOFsplash10-0a4i-9010000000-c8937ebf20fca5b2df752021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetyl-9-O-acetylneuraminic acid 40V, Negative-QTOFsplash10-0a4l-9200000000-ff47661534f1c51e56b02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetyl-9-O-acetylneuraminic acid 10V, Positive-QTOFsplash10-0f8c-1049000000-25554e830e04693d86a82017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetyl-9-O-acetylneuraminic acid 20V, Positive-QTOFsplash10-0f7o-3494000000-8a8439b515628151ee442017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetyl-9-O-acetylneuraminic acid 40V, Positive-QTOFsplash10-01ox-9220000000-1cceb787b7141c820dbd2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetyl-9-O-acetylneuraminic acid 10V, Positive-QTOFsplash10-0fl3-0096000000-516fba16d6cfe3b3e2a92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetyl-9-O-acetylneuraminic acid 20V, Positive-QTOFsplash10-02u3-3293000000-afe865d9a50b2c046d7d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetyl-9-O-acetylneuraminic acid 40V, Positive-QTOFsplash10-01ox-9320000000-ab1a04933eac099d66cb2021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart 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 IDFDB022249
KNApSAcK IDNot Available
Chemspider ID110484
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID5759
PubChem Compound123962
PDB IDNot Available
ChEBI ID21500
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1897311
References
Synthesis ReferenceForstner, Michael; Freytag, Katharina; Paschke, Eduard. A simple, one-step synthesis of N-acetyl-9-O-acetylneuraminic acid by enzymic transesterification mediated by porcine pancreas lipase in pyridine. Carbohydrate Research (1989), 193 294-5.
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Haverkamp J, Schauer R, Wember M: Neuraminic acid derivatives newly discovered in humans: N-acetyl-9-O-L-lactoylneuraminic acid, N,9-O-Diacetylneuraminic acid and N-acetyl-2,3-dehydro-2-deoxyneuraminic acid. Hoppe Seylers Z Physiol Chem. 1976 Dec;357(12):1699-705. [PubMed:1017796 ]
  2. Muchmore EA, Varki NM, Fukuda M, Varki A: Developmental regulation of sialic acid modifications in rat and human colon. FASEB J. 1987 Sep;1(3):229-35. [PubMed:3623000 ]
  3. Rogers GN, Herrler G, Paulson JC, Klenk HD: Influenza C virus uses 9-O-acetyl-N-acetylneuraminic acid as a high affinity receptor determinant for attachment to cells. J Biol Chem. 1986 May 5;261(13):5947-51. [PubMed:3700379 ]

Enzymes

General function:
Involved in ligase activity, forming phosphoric ester bonds
Specific function:
Catalyzes the conversion of 3'-phosphate to a 2',3'-cyclic phosphodiester at the end of RNA. The mechanism of action of the enzyme occurs in 3 steps: (A) adenylation of the enzyme by ATP; (B) transfer of adenylate to an RNA-N3'P to produce RNA-N3'PP5'A; (C) and attack of the adjacent 2'-hydroxyl on the 3'-phosphorus in the diester linkage to produce the cyclic end product. The biological role of this enzyme is unknown but it is likely to function in some aspects of cellular RNA processing.
Gene Name:
RTCA
Uniprot ID:
O00442
Molecular weight:
40709.05