Dataset

3-O-Neohesperidoside-7-Rha Kaempferol (NMR)

This MassBank record with Accession MSBNK-BS-BS001037 contains the MS2 mass spectrum of 3-O-Neohesperidoside-7-Rha Kaempferol (NMR) with the InChIkey DDELFAUOHDSZJL-NISQZGKJSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C33H40O19/c1-10-19(37)23(41)26(44)31(46-10)48-14-7-15(36)18-16(8-14)49-28(12-3-5-13(35)6-4-12)29(22(18)40)51-33-30(25(43)21(39)17(9-34)50-33)52-32-27(45)24(42)20(38)11(2)47-32/h3-8,10-11,17,19-21,23-27,30-39,41-45H,9H2,1-2H3/t10-,11-,17+,19+,20-,21+,23-,24+,25-,26+,27+,30+,31-,32-,33-/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[C@@H]6O[C@H]([C@H]([C@@H]([C@H]6O)O)O)C
InChI Key DDELFAUOHDSZJL-NISQZGKJSA-N
Molecular Formula C33H40O19
Exact Mass 740.216 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-BS001037
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T12:34:09.410154
MetadataModified 2024-01-11T12:34:09.621379
MetadataPublished 2017-12-01
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
134726255 PubChem
The data in this table is sourced from UniChem at EBI.