Dataset

4'-O-(2'-Z-Feruloyl GluA(1-2)GluA) Apigenin (NMR)

This MassBank record with Accession MSBNK-BS-BS001092 contains the MS2 mass spectrum of 4'-O-(2'-Z-Feruloyl GluA(1-2)GluA) Apigenin (NMR) with the InChIkey LNCLTICCQWMCNS-LDTVNHGTSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C37H34O20/c1-51-22-10-14(2-8-18(22)39)3-9-24(42)54-32-28(45)26(43)31(35(49)50)56-37(32)57-33-29(46)27(44)30(34(47)48)55-36(33)52-17-6-4-15(5-7-17)21-13-20(41)25-19(40)11-16(38)12-23(25)53-21/h2-13,26-33,36-40,43-46H,1H3,(H,47,48)(H,49,50)/b9-3-/t26-,27-,28-,29-,30-,31-,32+,33+,36+,37-/m0/s1
SMILES C1(=CC(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O[C@@H]4O[C@H](C(=O)O)[C@H]([C@@H]([C@H]4O[C@H]5[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O5)O)O)OC(/C=C\C6=CC(OC)=C(C=C6)O)=O)O)O)O)O
InChI Key LNCLTICCQWMCNS-LDTVNHGTSA-N
Molecular Formula C37H34O20
Exact Mass 798.164 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-BS001092
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T12:35:10.484864
MetadataModified 2024-01-11T12:35:10.638570
MetadataPublished 2017-12-01
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
134747236 PubChem
The data in this table is sourced from UniChem at EBI.