Dataset

3-O-Neohesperidoside Quercetin (NMR)

This MassBank record with Accession MSBNK-BS-BS001032 contains the MS2 mass spectrum of 3-O-Neohesperidoside Quercetin (NMR) with the InChIkey FYBMGZSDYDNBFX-GXPPAHCZSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C27H30O16/c1-8-17(33)20(36)22(38)26(39-8)43-25-21(37)18(34)15(7-28)41-27(25)42-24-19(35)16-13(32)5-10(29)6-14(16)40-23(24)9-2-3-11(30)12(31)4-9/h2-6,8,15,17-18,20-22,25-34,36-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,25+,26-,27-/m0/s1
SMILES C1(=CC(=C2C(=C1)OC(=C(C2=O)O[C@@H]3O[C@@H]([C@H]([C@@H]([C@H]3O[C@@H]4O[C@H]([C@@H]([C@H]([C@H]4O)O)O)C)O)O)CO)C5=CC=C(C(=C5)O)O)O)O
InChI Key FYBMGZSDYDNBFX-GXPPAHCZSA-N
Molecular Formula C27H30O16
Exact Mass 610.153 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BS-BS001032
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T12:33:29.550061
MetadataModified 2024-01-11T12:33:29.746877
MetadataPublished 2017-12-01
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
32453-36-4 ACToR
LMPK12112097 LipidMaps
60025846 NMRShiftDB
16543104 PubChem: Thomson Pharma
ZINC000195808171 ZINC
143037 ChEBI
J425.391D Nikkaji
MolPort-046-790-519 MolPort
5491657 PubChem
The data in this table is sourced from UniChem at EBI.