Dataset

(S)-5,7-Dihydroxy-4'-methoxyflavanone-7-(2-O-(alpha-L-rhamnopyranosyl)-beta-D-Glucopyranoside)), Poncirin, Issk-7-Glc-2pp-Man, (2S)-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-5-hydroxy-2-(4-methoxyphenyl)chroman-4-one, isosakuranetin-7-O-neohesperidoside

This MassBank record with Accession MSBNK-RIKEN_ReSpect-PT208650 contains the MS2 mass spectrum of (S)-5,7-Dihydroxy-4'-methoxyflavanone-7-(2-O-(alpha-L-rhamnopyranosyl)-beta-D-Glucopyranoside)), Poncirin, Issk-7-Glc-2pp-Man, (2S)-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-5-hydroxy-2-(4-methoxyphenyl)chroman-4-one, isosakuranetin-7-O-neohesperidoside with the InChIkey NLAWPKPYBMEWIR-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C28H34O14/c1-11-21(32)23(34)25(36)27(38-11)42-26-24(35)22(33)19(10-29)41-28(26)39-14-7-15(30)20-16(31)9-17(40-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-8,11,17,19,21-30,32-36H,9-10H2,1-2H3
SMILES CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)OC)O)CO)O)O)O)O)O
InChI Key NLAWPKPYBMEWIR-UHFFFAOYSA-N
Molecular Formula C28H34O14
Exact Mass 594.566 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-PT208650
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T21:07:48.308692
MetadataModified 2024-01-11T21:07:48.479976
MetadataPublished 2008-07-28
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
70127310 NMRShiftDB
PD088116 ProbesDrugs
HMDB0037487 Human Metabolome Database
4463283 PubChem
The data in this table is sourced from UniChem at EBI.