Dataset

kaempferol-7-O-neohesperidoside, Kaem-7-Glc-2pp-Man, 7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

This MassBank record with Accession MSBNK-RIKEN_ReSpect-PT208510 contains the MS2 mass spectrum of kaempferol-7-O-neohesperidoside, Kaem-7-Glc-2pp-Man, 7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one with the InChIkey ZEJXENDZTYVXDP-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C27H30O15/c1-9-17(31)20(34)23(37)26(38-9)42-25-21(35)18(32)15(8-28)41-27(25)39-12-6-13(30)16-14(7-12)40-24(22(36)19(16)33)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-21,23,25-32,34-37H,8H2,1H3
SMILES CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=C3)OC(=C(C4=O)O)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O
InChI Key ZEJXENDZTYVXDP-UHFFFAOYSA-N
Molecular Formula C27H30O15
Exact Mass 594.522 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN_ReSpect-PT208510
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T21:06:35.696103
MetadataModified 2024-01-11T21:06:35.864251
MetadataPublished 2008-07-28
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
70085581 NMRShiftDB
22178437 PubChem
PD150480 ProbesDrugs
The data in this table is sourced from UniChem at EBI.