Dataset

3-O-Neohesperidoside Kaempferol (NMR)

This MassBank record with Accession MSBNK-BS-BS001030 contains the MS mass spectrum of 3-O-Neohesperidoside Kaempferol (NMR) with the InChIkey OHOBPOYHROOXEI-JWMUNMLDSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C27H30O15/c1-9-17(32)20(35)22(37)26(38-9)42-25-21(36)18(33)15(8-28)40-27(25)41-24-19(34)16-13(31)6-12(30)7-14(16)39-23(24)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-22,25-33,35-37H,8H2,1H3/t9-,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
InChI Key OHOBPOYHROOXEI-JWMUNMLDSA-N
Molecular Formula C27H30O15
Exact Mass 594.159 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-BS001030
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T12:35:57.691008
MetadataModified 2024-01-11T12:35:57.852187
MetadataPublished 2017-12-01
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
5318761 PubChem
60025791 NMRShiftDB
185334 ChEBI
LMPK12111732 LipidMaps
PD088234 ProbesDrugs
HMDB0302645 Human Metabolome Database
J705.611G Nikkaji
HY-107207 MedChemExpress
ZINC000049823026 ZINC
167795 Brenda
CHEMBL442988 ChEMBL
The data in this table is sourced from UniChem at EBI.