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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-05-17 01:24:43 UTC
Update Date2022-03-07 03:17:45 UTC
HMDB IDHMDB0060492
Secondary Accession Numbers
  • HMDB60492
Metabolite Identification
Common NameN-acetyl-O-acetylneuraminate
DescriptionN-acetyl-O-acetylneuraminate belongs to the class of organic compounds known as neuraminic acids. These are carbohydrate derivatives containing a neuraminic acid moiety. N-acetyl-O-acetylneuraminate is a moderately basic compound (based on its pKa). These are compounds containingor dervivated from a neuraminic acid moeity (5-amino-3,5-dideoxy-D-glycero-D-galacto-non-2-ulosonic acid), which is a 9-carbon monosaccharide.
Structure
Data?1563866067
Synonyms
ValueSource
N-Acetyl-O-acetylneuraminic acidGenerator
Chemical FormulaC13H21NO10
Average Molecular Weight351.3065
Monoisotopic Molecular Weight351.116545897
IUPAC Name(2S,4S,5R,6R)-6-[(2R)-3-(acetyloxy)-1,2-dihydroxypropyl]-2,4-dihydroxy-5-[(1-hydroxyethylidene)amino]oxane-2-carboxylic acid
Traditional NameN-acetyl-O-acetylneuraminate
CAS Registry NumberNot Available
SMILES
CC(=O)OC[C@@H](O)C(O)[C@@H]1O[C@@](O)(C[C@H](O)[C@H]1N=C(C)O)C(O)=O
InChI Identifier
InChI=1S/C13H21NO10/c1-5(15)14-9-7(17)3-13(22,12(20)21)24-11(9)10(19)8(18)4-23-6(2)16/h7-11,17-19,22H,3-4H2,1-2H3,(H,14,15)(H,20,21)/t7-,8+,9+,10?,11+,13-/m0/s1
InChI KeyNYWZBRWKDRMPAS-CQYNJFSHSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as neuraminic acids. These are carbohydrate derivatives containing a neuraminic acid moiety.
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 DescriptorsNot Available
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility53 g/LALOGPS
logP-2ALOGPS
logP-2.7ChemAxon
logS-0.82ALOGPS
pKa (Strongest Acidic)2.88ChemAxon
pKa (Strongest Basic)2.06ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area186.34 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity73.45 m³·mol⁻¹ChemAxon
Polarizability32.78 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]+180.42931661259
DarkChem[M-H]-175.40331661259
DeepCCS[M+H]+174.14630932474
DeepCCS[M-H]-171.75130932474
DeepCCS[M-2H]-205.02630932474
DeepCCS[M+Na]+180.05930932474
AllCCS[M+H]+179.132859911
AllCCS[M+H-H2O]+176.232859911
AllCCS[M+NH4]+181.732859911
AllCCS[M+Na]+182.432859911
AllCCS[M-H]-178.132859911
AllCCS[M+Na-2H]-178.332859911
AllCCS[M+HCOO]-178.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
N-acetyl-O-acetylneuraminateCC(=O)OC[C@@H](O)C(O)[C@@H]1O[C@@](O)(C[C@H](O)[C@H]1N=C(C)O)C(O)=O4070.8Standard polar33892256
N-acetyl-O-acetylneuraminateCC(=O)OC[C@@H](O)C(O)[C@@H]1O[C@@](O)(C[C@H](O)[C@H]1N=C(C)O)C(O)=O2450.5Standard non polar33892256
N-acetyl-O-acetylneuraminateCC(=O)OC[C@@H](O)C(O)[C@@H]1O[C@@](O)(C[C@H](O)[C@H]1N=C(C)O)C(O)=O2785.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
N-acetyl-O-acetylneuraminate,1TMS,isomer #1CC(=O)OC[C@@H](O[Si](C)(C)C)C(O)[C@@H]1O[C@](O)(C(=O)O)C[C@H](O)[C@H]1N=C(C)O2478.1Semi standard non polar33892256
N-acetyl-O-acetylneuraminate,1TMS,isomer #2CC(=O)OC[C@@H](O)C(O[Si](C)(C)C)[C@@H]1O[C@](O)(C(=O)O)C[C@H](O)[C@H]1N=C(C)O2494.6Semi standard non polar33892256
N-acetyl-O-acetylneuraminate,1TMS,isomer #3CC(=O)OC[C@@H](O)C(O)[C@@H]1O[C@](O[Si](C)(C)C)(C(=O)O)C[C@H](O)[C@H]1N=C(C)O2511.6Semi standard non polar33892256
N-acetyl-O-acetylneuraminate,1TMS,isomer #4CC(=O)OC[C@@H](O)C(O)[C@@H]1O[C@](O)(C(=O)O)C[C@H](O[Si](C)(C)C)[C@H]1N=C(C)O2501.4Semi standard non polar33892256
N-acetyl-O-acetylneuraminate,1TMS,isomer #5CC(=O)OC[C@@H](O)C(O)[C@@H]1O[C@](O)(C(=O)O)C[C@H](O)[C@H]1N=C(C)O[Si](C)(C)C2520.6Semi standard non polar33892256
N-acetyl-O-acetylneuraminate,1TMS,isomer #6CC(=O)OC[C@@H](O)C(O)[C@@H]1O[C@](O)(C(=O)O[Si](C)(C)C)C[C@H](O)[C@H]1N=C(C)O2464.9Semi standard non polar33892256
N-acetyl-O-acetylneuraminate,2TMS,isomer #1CC(=O)OC[C@@H](O[Si](C)(C)C)C(O[Si](C)(C)C)[C@@H]1O[C@](O)(C(=O)O)C[C@H](O)[C@H]1N=C(C)O2470.3Semi standard non polar33892256
N-acetyl-O-acetylneuraminate,2TMS,isomer #10CC(=O)OC[C@@H](O)C(O)[C@@H]1O[C@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)C[C@H](O)[C@H]1N=C(C)O2465.8Semi standard non polar33892256
N-acetyl-O-acetylneuraminate,2TMS,isomer #11CC(=O)OC[C@@H](O)C(O)[C@@H]1O[C@](O[Si](C)(C)C)(C(=O)O)C[C@H](O[Si](C)(C)C)[C@H]1N=C(C)O2509.1Semi standard non polar33892256
N-acetyl-O-acetylneuraminate,2TMS,isomer #12CC(=O)OC[C@@H](O)C(O)[C@@H]1O[C@](O[Si](C)(C)C)(C(=O)O)C[C@H](O)[C@H]1N=C(C)O[Si](C)(C)C2548.6Semi standard non polar33892256
N-acetyl-O-acetylneuraminate,2TMS,isomer #13CC(=O)OC[C@@H](O)C(O)[C@@H]1O[C@](O)(C(=O)O[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@H]1N=C(C)O2441.7Semi standard non polar33892256
N-acetyl-O-acetylneuraminate,2TMS,isomer #14CC(=O)OC[C@@H](O)C(O)[C@@H]1O[C@](O)(C(=O)O)C[C@H](O[Si](C)(C)C)[C@H]1N=C(C)O[Si](C)(C)C2488.2Semi standard non polar33892256
N-acetyl-O-acetylneuraminate,2TMS,isomer #15CC(=O)OC[C@@H](O)C(O)[C@@H]1O[C@](O)(C(=O)O[Si](C)(C)C)C[C@H](O)[C@H]1N=C(C)O[Si](C)(C)C2482.1Semi standard non polar33892256
N-acetyl-O-acetylneuraminate,2TMS,isomer #2CC(=O)OC[C@@H](O[Si](C)(C)C)C(O)[C@@H]1O[C@](O[Si](C)(C)C)(C(=O)O)C[C@H](O)[C@H]1N=C(C)O2490.3Semi standard non polar33892256
N-acetyl-O-acetylneuraminate,2TMS,isomer #3CC(=O)OC[C@@H](O[Si](C)(C)C)C(O)[C@@H]1O[C@](O)(C(=O)O[Si](C)(C)C)C[C@H](O)[C@H]1N=C(C)O2434.5Semi standard non polar33892256
N-acetyl-O-acetylneuraminate,2TMS,isomer #4CC(=O)OC[C@@H](O[Si](C)(C)C)C(O)[C@@H]1O[C@](O)(C(=O)O)C[C@H](O[Si](C)(C)C)[C@H]1N=C(C)O2463.9Semi standard non polar33892256
N-acetyl-O-acetylneuraminate,2TMS,isomer #5CC(=O)OC[C@@H](O[Si](C)(C)C)C(O)[C@@H]1O[C@](O)(C(=O)O)C[C@H](O)[C@H]1N=C(C)O[Si](C)(C)C2491.1Semi standard non polar33892256
N-acetyl-O-acetylneuraminate,2TMS,isomer #6CC(=O)OC[C@@H](O)C(O[Si](C)(C)C)[C@@H]1O[C@](O[Si](C)(C)C)(C(=O)O)C[C@H](O)[C@H]1N=C(C)O2513.9Semi standard non polar33892256
N-acetyl-O-acetylneuraminate,2TMS,isomer #7CC(=O)OC[C@@H](O)C(O[Si](C)(C)C)[C@@H]1O[C@](O)(C(=O)O[Si](C)(C)C)C[C@H](O)[C@H]1N=C(C)O2475.8Semi standard non polar33892256
N-acetyl-O-acetylneuraminate,2TMS,isomer #8CC(=O)OC[C@@H](O)C(O[Si](C)(C)C)[C@@H]1O[C@](O)(C(=O)O)C[C@H](O[Si](C)(C)C)[C@H]1N=C(C)O2501.4Semi standard non polar33892256
N-acetyl-O-acetylneuraminate,2TMS,isomer #9CC(=O)OC[C@@H](O)C(O[Si](C)(C)C)[C@@H]1O[C@](O)(C(=O)O)C[C@H](O)[C@H]1N=C(C)O[Si](C)(C)C2503.3Semi standard non polar33892256
N-acetyl-O-acetylneuraminate,3TMS,isomer #1CC(=O)OC[C@@H](O[Si](C)(C)C)C(O[Si](C)(C)C)[C@@H]1O[C@](O[Si](C)(C)C)(C(=O)O)C[C@H](O)[C@H]1N=C(C)O2516.4Semi standard non polar33892256
N-acetyl-O-acetylneuraminate,3TMS,isomer #10CC(=O)OC[C@@H](O[Si](C)(C)C)C(O)[C@@H]1O[C@](O)(C(=O)O)C[C@H](O[Si](C)(C)C)[C@H]1N=C(C)O[Si](C)(C)C2477.8Semi standard non polar33892256
N-acetyl-O-acetylneuraminate,3TMS,isomer #11CC(=O)OC[C@@H](O)C(O[Si](C)(C)C)[C@@H]1O[C@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)C[C@H](O)[C@H]1N=C(C)O2487.8Semi standard non polar33892256
N-acetyl-O-acetylneuraminate,3TMS,isomer #12CC(=O)OC[C@@H](O)C(O[Si](C)(C)C)[C@@H]1O[C@](O[Si](C)(C)C)(C(=O)O)C[C@H](O[Si](C)(C)C)[C@H]1N=C(C)O2533.3Semi standard non polar33892256
N-acetyl-O-acetylneuraminate,3TMS,isomer #13CC(=O)OC[C@@H](O)C(O[Si](C)(C)C)[C@@H]1O[C@](O[Si](C)(C)C)(C(=O)O)C[C@H](O)[C@H]1N=C(C)O[Si](C)(C)C2531.6Semi standard non polar33892256
N-acetyl-O-acetylneuraminate,3TMS,isomer #14CC(=O)OC[C@@H](O)C(O[Si](C)(C)C)[C@@H]1O[C@](O)(C(=O)O[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@H]1N=C(C)O2503.7Semi standard non polar33892256
N-acetyl-O-acetylneuraminate,3TMS,isomer #15CC(=O)OC[C@@H](O)C(O[Si](C)(C)C)[C@@H]1O[C@](O)(C(=O)O[Si](C)(C)C)C[C@H](O)[C@H]1N=C(C)O[Si](C)(C)C2489.5Semi standard non polar33892256
N-acetyl-O-acetylneuraminate,3TMS,isomer #16CC(=O)OC[C@@H](O)C(O[Si](C)(C)C)[C@@H]1O[C@](O)(C(=O)O)C[C@H](O[Si](C)(C)C)[C@H]1N=C(C)O[Si](C)(C)C2495.0Semi standard non polar33892256
N-acetyl-O-acetylneuraminate,3TMS,isomer #17CC(=O)OC[C@@H](O)C(O)[C@@H]1O[C@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@H]1N=C(C)O2468.5Semi standard non polar33892256
N-acetyl-O-acetylneuraminate,3TMS,isomer #18CC(=O)OC[C@@H](O)C(O)[C@@H]1O[C@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)C[C@H](O)[C@H]1N=C(C)O[Si](C)(C)C2458.6Semi standard non polar33892256
N-acetyl-O-acetylneuraminate,3TMS,isomer #19CC(=O)OC[C@@H](O)C(O)[C@@H]1O[C@](O[Si](C)(C)C)(C(=O)O)C[C@H](O[Si](C)(C)C)[C@H]1N=C(C)O[Si](C)(C)C2510.4Semi standard non polar33892256
N-acetyl-O-acetylneuraminate,3TMS,isomer #2CC(=O)OC[C@@H](O[Si](C)(C)C)C(O[Si](C)(C)C)[C@@H]1O[C@](O)(C(=O)O[Si](C)(C)C)C[C@H](O)[C@H]1N=C(C)O2477.7Semi standard non polar33892256
N-acetyl-O-acetylneuraminate,3TMS,isomer #20CC(=O)OC[C@@H](O)C(O)[C@@H]1O[C@](O)(C(=O)O[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@H]1N=C(C)O[Si](C)(C)C2459.1Semi standard non polar33892256
N-acetyl-O-acetylneuraminate,3TMS,isomer #3CC(=O)OC[C@@H](O[Si](C)(C)C)C(O[Si](C)(C)C)[C@@H]1O[C@](O)(C(=O)O)C[C@H](O[Si](C)(C)C)[C@H]1N=C(C)O2487.6Semi standard non polar33892256
N-acetyl-O-acetylneuraminate,3TMS,isomer #4CC(=O)OC[C@@H](O[Si](C)(C)C)C(O[Si](C)(C)C)[C@@H]1O[C@](O)(C(=O)O)C[C@H](O)[C@H]1N=C(C)O[Si](C)(C)C2476.6Semi standard non polar33892256
N-acetyl-O-acetylneuraminate,3TMS,isomer #5CC(=O)OC[C@@H](O[Si](C)(C)C)C(O)[C@@H]1O[C@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)C[C@H](O)[C@H]1N=C(C)O2471.2Semi standard non polar33892256
N-acetyl-O-acetylneuraminate,3TMS,isomer #6CC(=O)OC[C@@H](O[Si](C)(C)C)C(O)[C@@H]1O[C@](O[Si](C)(C)C)(C(=O)O)C[C@H](O[Si](C)(C)C)[C@H]1N=C(C)O2505.7Semi standard non polar33892256
N-acetyl-O-acetylneuraminate,3TMS,isomer #7CC(=O)OC[C@@H](O[Si](C)(C)C)C(O)[C@@H]1O[C@](O[Si](C)(C)C)(C(=O)O)C[C@H](O)[C@H]1N=C(C)O[Si](C)(C)C2523.1Semi standard non polar33892256
N-acetyl-O-acetylneuraminate,3TMS,isomer #8CC(=O)OC[C@@H](O[Si](C)(C)C)C(O)[C@@H]1O[C@](O)(C(=O)O[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@H]1N=C(C)O2468.3Semi standard non polar33892256
N-acetyl-O-acetylneuraminate,3TMS,isomer #9CC(=O)OC[C@@H](O[Si](C)(C)C)C(O)[C@@H]1O[C@](O)(C(=O)O[Si](C)(C)C)C[C@H](O)[C@H]1N=C(C)O[Si](C)(C)C2461.8Semi standard non polar33892256
N-acetyl-O-acetylneuraminate,4TMS,isomer #1CC(=O)OC[C@@H](O[Si](C)(C)C)C(O[Si](C)(C)C)[C@@H]1O[C@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)C[C@H](O)[C@H]1N=C(C)O2505.7Semi standard non polar33892256
N-acetyl-O-acetylneuraminate,4TMS,isomer #10CC(=O)OC[C@@H](O[Si](C)(C)C)C(O)[C@@H]1O[C@](O)(C(=O)O[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@H]1N=C(C)O[Si](C)(C)C2480.3Semi standard non polar33892256
N-acetyl-O-acetylneuraminate,4TMS,isomer #11CC(=O)OC[C@@H](O)C(O[Si](C)(C)C)[C@@H]1O[C@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@H]1N=C(C)O2521.6Semi standard non polar33892256
N-acetyl-O-acetylneuraminate,4TMS,isomer #12CC(=O)OC[C@@H](O)C(O[Si](C)(C)C)[C@@H]1O[C@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)C[C@H](O)[C@H]1N=C(C)O[Si](C)(C)C2489.0Semi standard non polar33892256
N-acetyl-O-acetylneuraminate,4TMS,isomer #13CC(=O)OC[C@@H](O)C(O[Si](C)(C)C)[C@@H]1O[C@](O[Si](C)(C)C)(C(=O)O)C[C@H](O[Si](C)(C)C)[C@H]1N=C(C)O[Si](C)(C)C2522.2Semi standard non polar33892256
N-acetyl-O-acetylneuraminate,4TMS,isomer #14CC(=O)OC[C@@H](O)C(O[Si](C)(C)C)[C@@H]1O[C@](O)(C(=O)O[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@H]1N=C(C)O[Si](C)(C)C2499.8Semi standard non polar33892256
N-acetyl-O-acetylneuraminate,4TMS,isomer #15CC(=O)OC[C@@H](O)C(O)[C@@H]1O[C@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@H]1N=C(C)O[Si](C)(C)C2478.6Semi standard non polar33892256
N-acetyl-O-acetylneuraminate,4TMS,isomer #2CC(=O)OC[C@@H](O[Si](C)(C)C)C(O[Si](C)(C)C)[C@@H]1O[C@](O[Si](C)(C)C)(C(=O)O)C[C@H](O[Si](C)(C)C)[C@H]1N=C(C)O2535.0Semi standard non polar33892256
N-acetyl-O-acetylneuraminate,4TMS,isomer #3CC(=O)OC[C@@H](O[Si](C)(C)C)C(O[Si](C)(C)C)[C@@H]1O[C@](O[Si](C)(C)C)(C(=O)O)C[C@H](O)[C@H]1N=C(C)O[Si](C)(C)C2515.3Semi standard non polar33892256
N-acetyl-O-acetylneuraminate,4TMS,isomer #4CC(=O)OC[C@@H](O[Si](C)(C)C)C(O[Si](C)(C)C)[C@@H]1O[C@](O)(C(=O)O[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@H]1N=C(C)O2518.1Semi standard non polar33892256
N-acetyl-O-acetylneuraminate,4TMS,isomer #5CC(=O)OC[C@@H](O[Si](C)(C)C)C(O[Si](C)(C)C)[C@@H]1O[C@](O)(C(=O)O[Si](C)(C)C)C[C@H](O)[C@H]1N=C(C)O[Si](C)(C)C2478.0Semi standard non polar33892256
N-acetyl-O-acetylneuraminate,4TMS,isomer #6CC(=O)OC[C@@H](O[Si](C)(C)C)C(O[Si](C)(C)C)[C@@H]1O[C@](O)(C(=O)O)C[C@H](O[Si](C)(C)C)[C@H]1N=C(C)O[Si](C)(C)C2483.7Semi standard non polar33892256
N-acetyl-O-acetylneuraminate,4TMS,isomer #7CC(=O)OC[C@@H](O[Si](C)(C)C)C(O)[C@@H]1O[C@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@H]1N=C(C)O2513.6Semi standard non polar33892256
N-acetyl-O-acetylneuraminate,4TMS,isomer #8CC(=O)OC[C@@H](O[Si](C)(C)C)C(O)[C@@H]1O[C@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)C[C@H](O)[C@H]1N=C(C)O[Si](C)(C)C2487.7Semi standard non polar33892256
N-acetyl-O-acetylneuraminate,4TMS,isomer #9CC(=O)OC[C@@H](O[Si](C)(C)C)C(O)[C@@H]1O[C@](O[Si](C)(C)C)(C(=O)O)C[C@H](O[Si](C)(C)C)[C@H]1N=C(C)O[Si](C)(C)C2515.1Semi standard non polar33892256
N-acetyl-O-acetylneuraminate,5TMS,isomer #1CC(=O)OC[C@@H](O[Si](C)(C)C)C(O[Si](C)(C)C)[C@@H]1O[C@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@H]1N=C(C)O2541.2Semi standard non polar33892256
N-acetyl-O-acetylneuraminate,5TMS,isomer #2CC(=O)OC[C@@H](O[Si](C)(C)C)C(O[Si](C)(C)C)[C@@H]1O[C@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)C[C@H](O)[C@H]1N=C(C)O[Si](C)(C)C2495.0Semi standard non polar33892256
N-acetyl-O-acetylneuraminate,5TMS,isomer #3CC(=O)OC[C@@H](O[Si](C)(C)C)C(O[Si](C)(C)C)[C@@H]1O[C@](O[Si](C)(C)C)(C(=O)O)C[C@H](O[Si](C)(C)C)[C@H]1N=C(C)O[Si](C)(C)C2529.1Semi standard non polar33892256
N-acetyl-O-acetylneuraminate,5TMS,isomer #4CC(=O)OC[C@@H](O[Si](C)(C)C)C(O[Si](C)(C)C)[C@@H]1O[C@](O)(C(=O)O[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@H]1N=C(C)O[Si](C)(C)C2500.1Semi standard non polar33892256
N-acetyl-O-acetylneuraminate,5TMS,isomer #5CC(=O)OC[C@@H](O[Si](C)(C)C)C(O)[C@@H]1O[C@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@H]1N=C(C)O[Si](C)(C)C2496.1Semi standard non polar33892256
N-acetyl-O-acetylneuraminate,5TMS,isomer #6CC(=O)OC[C@@H](O)C(O[Si](C)(C)C)[C@@H]1O[C@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@H]1N=C(C)O[Si](C)(C)C2500.7Semi standard non polar33892256
N-acetyl-O-acetylneuraminate,6TMS,isomer #1CC(=O)OC[C@@H](O[Si](C)(C)C)C(O[Si](C)(C)C)[C@@H]1O[C@](O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@H]1N=C(C)O[Si](C)(C)C2534.6Semi standard non polar33892256
N-acetyl-O-acetylneuraminate,1TBDMS,isomer #1CC(=O)OC[C@@H](O[Si](C)(C)C(C)(C)C)C(O)[C@@H]1O[C@](O)(C(=O)O)C[C@H](O)[C@H]1N=C(C)O2680.6Semi standard non polar33892256
N-acetyl-O-acetylneuraminate,1TBDMS,isomer #2CC(=O)OC[C@@H](O)C(O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@](O)(C(=O)O)C[C@H](O)[C@H]1N=C(C)O2712.3Semi standard non polar33892256
N-acetyl-O-acetylneuraminate,1TBDMS,isomer #3CC(=O)OC[C@@H](O)C(O)[C@@H]1O[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@H](O)[C@H]1N=C(C)O2737.3Semi standard non polar33892256
N-acetyl-O-acetylneuraminate,1TBDMS,isomer #4CC(=O)OC[C@@H](O)C(O)[C@@H]1O[C@](O)(C(=O)O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1N=C(C)O2705.1Semi standard non polar33892256
N-acetyl-O-acetylneuraminate,1TBDMS,isomer #5CC(=O)OC[C@@H](O)C(O)[C@@H]1O[C@](O)(C(=O)O)C[C@H](O)[C@H]1N=C(C)O[Si](C)(C)C(C)(C)C2732.7Semi standard non polar33892256
N-acetyl-O-acetylneuraminate,1TBDMS,isomer #6CC(=O)OC[C@@H](O)C(O)[C@@H]1O[C@](O)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@H](O)[C@H]1N=C(C)O2703.0Semi standard non polar33892256
N-acetyl-O-acetylneuraminate,2TBDMS,isomer #1CC(=O)OC[C@@H](O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@](O)(C(=O)O)C[C@H](O)[C@H]1N=C(C)O2892.2Semi standard non polar33892256
N-acetyl-O-acetylneuraminate,2TBDMS,isomer #10CC(=O)OC[C@@H](O)C(O)[C@@H]1O[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@H](O)[C@H]1N=C(C)O2937.9Semi standard non polar33892256
N-acetyl-O-acetylneuraminate,2TBDMS,isomer #11CC(=O)OC[C@@H](O)C(O)[C@@H]1O[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1N=C(C)O2944.8Semi standard non polar33892256
N-acetyl-O-acetylneuraminate,2TBDMS,isomer #12CC(=O)OC[C@@H](O)C(O)[C@@H]1O[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@H](O)[C@H]1N=C(C)O[Si](C)(C)C(C)(C)C2979.8Semi standard non polar33892256
N-acetyl-O-acetylneuraminate,2TBDMS,isomer #13CC(=O)OC[C@@H](O)C(O)[C@@H]1O[C@](O)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1N=C(C)O2912.5Semi standard non polar33892256
N-acetyl-O-acetylneuraminate,2TBDMS,isomer #14CC(=O)OC[C@@H](O)C(O)[C@@H]1O[C@](O)(C(=O)O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1N=C(C)O[Si](C)(C)C(C)(C)C2929.4Semi standard non polar33892256
N-acetyl-O-acetylneuraminate,2TBDMS,isomer #15CC(=O)OC[C@@H](O)C(O)[C@@H]1O[C@](O)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@H](O)[C@H]1N=C(C)O[Si](C)(C)C(C)(C)C2925.1Semi standard non polar33892256
N-acetyl-O-acetylneuraminate,2TBDMS,isomer #2CC(=O)OC[C@@H](O[Si](C)(C)C(C)(C)C)C(O)[C@@H]1O[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@H](O)[C@H]1N=C(C)O2936.3Semi standard non polar33892256
N-acetyl-O-acetylneuraminate,2TBDMS,isomer #3CC(=O)OC[C@@H](O[Si](C)(C)C(C)(C)C)C(O)[C@@H]1O[C@](O)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@H](O)[C@H]1N=C(C)O2891.1Semi standard non polar33892256
N-acetyl-O-acetylneuraminate,2TBDMS,isomer #4CC(=O)OC[C@@H](O[Si](C)(C)C(C)(C)C)C(O)[C@@H]1O[C@](O)(C(=O)O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1N=C(C)O2899.6Semi standard non polar33892256
N-acetyl-O-acetylneuraminate,2TBDMS,isomer #5CC(=O)OC[C@@H](O[Si](C)(C)C(C)(C)C)C(O)[C@@H]1O[C@](O)(C(=O)O)C[C@H](O)[C@H]1N=C(C)O[Si](C)(C)C(C)(C)C2907.1Semi standard non polar33892256
N-acetyl-O-acetylneuraminate,2TBDMS,isomer #6CC(=O)OC[C@@H](O)C(O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@H](O)[C@H]1N=C(C)O2948.2Semi standard non polar33892256
N-acetyl-O-acetylneuraminate,2TBDMS,isomer #7CC(=O)OC[C@@H](O)C(O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@](O)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@H](O)[C@H]1N=C(C)O2923.9Semi standard non polar33892256
N-acetyl-O-acetylneuraminate,2TBDMS,isomer #8CC(=O)OC[C@@H](O)C(O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@](O)(C(=O)O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1N=C(C)O2922.8Semi standard non polar33892256
N-acetyl-O-acetylneuraminate,2TBDMS,isomer #9CC(=O)OC[C@@H](O)C(O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@](O)(C(=O)O)C[C@H](O)[C@H]1N=C(C)O[Si](C)(C)C(C)(C)C2939.4Semi standard non polar33892256
N-acetyl-O-acetylneuraminate,3TBDMS,isomer #1CC(=O)OC[C@@H](O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@H](O)[C@H]1N=C(C)O3145.3Semi standard non polar33892256
N-acetyl-O-acetylneuraminate,3TBDMS,isomer #10CC(=O)OC[C@@H](O[Si](C)(C)C(C)(C)C)C(O)[C@@H]1O[C@](O)(C(=O)O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1N=C(C)O[Si](C)(C)C(C)(C)C3126.0Semi standard non polar33892256
N-acetyl-O-acetylneuraminate,3TBDMS,isomer #11CC(=O)OC[C@@H](O)C(O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@H](O)[C@H]1N=C(C)O3126.8Semi standard non polar33892256
N-acetyl-O-acetylneuraminate,3TBDMS,isomer #12CC(=O)OC[C@@H](O)C(O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1N=C(C)O3151.6Semi standard non polar33892256
N-acetyl-O-acetylneuraminate,3TBDMS,isomer #13CC(=O)OC[C@@H](O)C(O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@H](O)[C@H]1N=C(C)O[Si](C)(C)C(C)(C)C3155.8Semi standard non polar33892256
N-acetyl-O-acetylneuraminate,3TBDMS,isomer #14CC(=O)OC[C@@H](O)C(O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@](O)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1N=C(C)O3140.1Semi standard non polar33892256
N-acetyl-O-acetylneuraminate,3TBDMS,isomer #15CC(=O)OC[C@@H](O)C(O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@](O)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@H](O)[C@H]1N=C(C)O[Si](C)(C)C(C)(C)C3136.1Semi standard non polar33892256
N-acetyl-O-acetylneuraminate,3TBDMS,isomer #16CC(=O)OC[C@@H](O)C(O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@](O)(C(=O)O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1N=C(C)O[Si](C)(C)C(C)(C)C3142.9Semi standard non polar33892256
N-acetyl-O-acetylneuraminate,3TBDMS,isomer #17CC(=O)OC[C@@H](O)C(O)[C@@H]1O[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1N=C(C)O3155.0Semi standard non polar33892256
N-acetyl-O-acetylneuraminate,3TBDMS,isomer #18CC(=O)OC[C@@H](O)C(O)[C@@H]1O[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@H](O)[C@H]1N=C(C)O[Si](C)(C)C(C)(C)C3131.9Semi standard non polar33892256
N-acetyl-O-acetylneuraminate,3TBDMS,isomer #19CC(=O)OC[C@@H](O)C(O)[C@@H]1O[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1N=C(C)O[Si](C)(C)C(C)(C)C3156.6Semi standard non polar33892256
N-acetyl-O-acetylneuraminate,3TBDMS,isomer #2CC(=O)OC[C@@H](O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@](O)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@H](O)[C@H]1N=C(C)O3123.8Semi standard non polar33892256
N-acetyl-O-acetylneuraminate,3TBDMS,isomer #20CC(=O)OC[C@@H](O)C(O)[C@@H]1O[C@](O)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1N=C(C)O[Si](C)(C)C(C)(C)C3126.4Semi standard non polar33892256
N-acetyl-O-acetylneuraminate,3TBDMS,isomer #3CC(=O)OC[C@@H](O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@](O)(C(=O)O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1N=C(C)O3126.4Semi standard non polar33892256
N-acetyl-O-acetylneuraminate,3TBDMS,isomer #4CC(=O)OC[C@@H](O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@](O)(C(=O)O)C[C@H](O)[C@H]1N=C(C)O[Si](C)(C)C(C)(C)C3123.7Semi standard non polar33892256
N-acetyl-O-acetylneuraminate,3TBDMS,isomer #5CC(=O)OC[C@@H](O[Si](C)(C)C(C)(C)C)C(O)[C@@H]1O[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@H](O)[C@H]1N=C(C)O3138.1Semi standard non polar33892256
N-acetyl-O-acetylneuraminate,3TBDMS,isomer #6CC(=O)OC[C@@H](O[Si](C)(C)C(C)(C)C)C(O)[C@@H]1O[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1N=C(C)O3149.9Semi standard non polar33892256
N-acetyl-O-acetylneuraminate,3TBDMS,isomer #7CC(=O)OC[C@@H](O[Si](C)(C)C(C)(C)C)C(O)[C@@H]1O[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@H](O)[C@H]1N=C(C)O[Si](C)(C)C(C)(C)C3156.6Semi standard non polar33892256
N-acetyl-O-acetylneuraminate,3TBDMS,isomer #8CC(=O)OC[C@@H](O[Si](C)(C)C(C)(C)C)C(O)[C@@H]1O[C@](O)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1N=C(C)O3124.9Semi standard non polar33892256
N-acetyl-O-acetylneuraminate,3TBDMS,isomer #9CC(=O)OC[C@@H](O[Si](C)(C)C(C)(C)C)C(O)[C@@H]1O[C@](O)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@H](O)[C@H]1N=C(C)O[Si](C)(C)C(C)(C)C3107.4Semi standard non polar33892256
N-acetyl-O-acetylneuraminate,4TBDMS,isomer #1CC(=O)OC[C@@H](O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@H](O)[C@H]1N=C(C)O3318.5Semi standard non polar33892256
N-acetyl-O-acetylneuraminate,4TBDMS,isomer #10CC(=O)OC[C@@H](O[Si](C)(C)C(C)(C)C)C(O)[C@@H]1O[C@](O)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1N=C(C)O[Si](C)(C)C(C)(C)C3330.1Semi standard non polar33892256
N-acetyl-O-acetylneuraminate,4TBDMS,isomer #11CC(=O)OC[C@@H](O)C(O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1N=C(C)O3324.7Semi standard non polar33892256
N-acetyl-O-acetylneuraminate,4TBDMS,isomer #12CC(=O)OC[C@@H](O)C(O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@H](O)[C@H]1N=C(C)O[Si](C)(C)C(C)(C)C3318.9Semi standard non polar33892256
N-acetyl-O-acetylneuraminate,4TBDMS,isomer #13CC(=O)OC[C@@H](O)C(O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1N=C(C)O[Si](C)(C)C(C)(C)C3342.4Semi standard non polar33892256
N-acetyl-O-acetylneuraminate,4TBDMS,isomer #14CC(=O)OC[C@@H](O)C(O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@](O)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1N=C(C)O[Si](C)(C)C(C)(C)C3350.3Semi standard non polar33892256
N-acetyl-O-acetylneuraminate,4TBDMS,isomer #15CC(=O)OC[C@@H](O)C(O)[C@@H]1O[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1N=C(C)O[Si](C)(C)C(C)(C)C3327.7Semi standard non polar33892256
N-acetyl-O-acetylneuraminate,4TBDMS,isomer #2CC(=O)OC[C@@H](O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1N=C(C)O3337.9Semi standard non polar33892256
N-acetyl-O-acetylneuraminate,4TBDMS,isomer #3CC(=O)OC[C@@H](O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@H](O)[C@H]1N=C(C)O[Si](C)(C)C(C)(C)C3343.4Semi standard non polar33892256
N-acetyl-O-acetylneuraminate,4TBDMS,isomer #4CC(=O)OC[C@@H](O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@](O)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1N=C(C)O3341.5Semi standard non polar33892256
N-acetyl-O-acetylneuraminate,4TBDMS,isomer #5CC(=O)OC[C@@H](O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@](O)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@H](O)[C@H]1N=C(C)O[Si](C)(C)C(C)(C)C3339.8Semi standard non polar33892256
N-acetyl-O-acetylneuraminate,4TBDMS,isomer #6CC(=O)OC[C@@H](O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@](O)(C(=O)O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1N=C(C)O[Si](C)(C)C(C)(C)C3334.5Semi standard non polar33892256
N-acetyl-O-acetylneuraminate,4TBDMS,isomer #7CC(=O)OC[C@@H](O[Si](C)(C)C(C)(C)C)C(O)[C@@H]1O[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1N=C(C)O3329.8Semi standard non polar33892256
N-acetyl-O-acetylneuraminate,4TBDMS,isomer #8CC(=O)OC[C@@H](O[Si](C)(C)C(C)(C)C)C(O)[C@@H]1O[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)C[C@H](O)[C@H]1N=C(C)O[Si](C)(C)C(C)(C)C3325.3Semi standard non polar33892256
N-acetyl-O-acetylneuraminate,4TBDMS,isomer #9CC(=O)OC[C@@H](O[Si](C)(C)C(C)(C)C)C(O)[C@@H]1O[C@](O[Si](C)(C)C(C)(C)C)(C(=O)O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1N=C(C)O[Si](C)(C)C(C)(C)C3340.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - N-acetyl-O-acetylneuraminate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0f7o-5973000000-49c9c0b60b424a88409f2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-acetyl-O-acetylneuraminate GC-MS (4 TMS) - 70eV, Positivesplash10-00di-6411297000-45797104bba9512ff7862017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-acetyl-O-acetylneuraminate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-acetyl-O-acetylneuraminate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-acetyl-O-acetylneuraminate 10V, Positive-QTOFsplash10-0f8c-1039000000-8bad72ec9d898b5f72a12017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-acetyl-O-acetylneuraminate 20V, Positive-QTOFsplash10-0fyo-2494000000-121a0b209391f1d47fec2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-acetyl-O-acetylneuraminate 40V, Positive-QTOFsplash10-0h2f-9310000000-6f80bb6111bd6608955c2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-acetyl-O-acetylneuraminate 10V, Negative-QTOFsplash10-0a59-9486000000-d95c6ebb055e11a4a1e72017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-acetyl-O-acetylneuraminate 20V, Negative-QTOFsplash10-052r-9110000000-e97998d2b2fb4f24dc7b2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-acetyl-O-acetylneuraminate 40V, Negative-QTOFsplash10-0a4i-9300000000-43e1a5a5ea54c4a277372017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-acetyl-O-acetylneuraminate 10V, Positive-QTOFsplash10-0uec-0059000000-fe47d7a2cdf61b12bd4c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-acetyl-O-acetylneuraminate 20V, Positive-QTOFsplash10-02tc-1295000000-ffa35b0a5d1de2166d6f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-acetyl-O-acetylneuraminate 40V, Positive-QTOFsplash10-02t9-6950000000-aff2ea52608cc778bb372021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-acetyl-O-acetylneuraminate 10V, Negative-QTOFsplash10-0zfu-0039000000-d1ae5266421dead1055a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-acetyl-O-acetylneuraminate 20V, Negative-QTOFsplash10-0pbc-4091000000-3d64ee676111242dcdf52021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-acetyl-O-acetylneuraminate 40V, Negative-QTOFsplash10-0a4l-9110000000-55c51908de9dc9951c492021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11953823
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDM02545
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Magrane M: UniProt Knowledgebase: a hub of integrated protein data. Database (Oxford). 2011 Mar 29;2011:bar009. doi: 10.1093/database/bar009. Print 2011. [PubMed:21447597 ]

Enzymes

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