Dataset

N-ACETYLNEURAMINATE

This MassBank record with Accession MSBNK-Antwerp_Univ-METOX_P102102_F638 contains the MS2 mass spectrum of N-ACETYLNEURAMINATE with the InChIkey SQVRNKJHWKZAKO-PFQGKNLYSA-N.

Chemical Info

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

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Metadata Information

Field	Value
DOI
License URL
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Antwerp_Univ-METOX_P102102_F638
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T09:30:22.627124
MetadataModified	2024-01-11T09:30:22.858936
MetadataPublished	2021-12-15

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
CHEMBL165084	ChEMBL
45744	ChEBI
SLB	PDBe
713382	eMolecules
29543565	eMolecules
30152347	eMolecules
2917	Brenda
84246	Brenda
173833	Brenda
MTBLC45744	Metabolights
DTXSID80864309	EPA CompTox Dashboard
1166	Brenda
24535	Brenda
CB6713403	ChemicalBook
36637	Brenda
163401	Brenda
HMDB0000230	Human Metabolome Database
22978	Brenda
730	Brenda
5774	Brenda
899	Brenda
173195	Brenda
DB04265	DrugBank
ZINC000003793840	ZINC
50063302	BindingDB
445063	PubChem
60018863	NMRShiftDB
PD000078	ProbesDrugs
126934-33-6	ACToR
1904-24-1	ACToR
136349998	PubChem: Drugs of the Future
14776496	PubChem: Thomson Pharma
TIP79W5HPN	FDA SRS
SCHEMBL22412	SureChEMBL
J566.854I	Nikkaji
SIALAC	CCDC
The data in this table is sourced from UniChem at EBI.