Dataset

N-ACETYLNEURAMINATE

This MassBank record with Accession MSBNK-Antwerp_Univ-METOX_P102103_FB57 contains the MS2 mass spectrum of N-ACETYLNEURAMINATE with the InChIkey SQVRNKJHWKZAKO-PFQGKNLYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1
SMILES CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O
InChI Key SQVRNKJHWKZAKO-PFQGKNLYSA-N
Molecular Formula C11H19NO9
Exact Mass 309.106 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Antwerp_Univ-METOX_P102103_FB57
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:30:27.705802
MetadataModified 2025-02-08T18:53:52.750596
MetadataPublished 2021-12-23
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
173195 Brenda
J566.854I Nikkaji
DB04265 DrugBank
50063302 BindingDB
SIALAC CCDC
CHEMBL165084 ChEMBL
45744 ChEBI
SLB PDBe
445063 PubChem
60018863 NMRShiftDB
PD000078 ProbesDrugs
126934-33-6 ACToR
1904-24-1 ACToR
136349998 PubChem: Drugs of the Future
14776496 PubChem: Thomson Pharma
713382 eMolecules
29543565 eMolecules
30152347 eMolecules
730 Brenda
5774 Brenda
HMDB0000230 Human Metabolome Database
CB6713403 ChemicalBook
DTXSID80864309 EPA CompTox Dashboard
ZINC000003793840 ZINC
MTBLC45744 Metabolights
173833 Brenda
2917 Brenda
84246 Brenda
1166 Brenda
899 Brenda
24535 Brenda
36637 Brenda
163401 Brenda
22978 Brenda
SCHEMBL22412 SureChEMBL
TIP79W5HPN FDA SRS
The data in this table is sourced from UniChem at EBI.