Dataset

4'-O-GlcA-7-O-GlcA Apigenin (NMR)

This MassBank record with Accession MSBNK-BS-BS001227 contains the MS2 mass spectrum of 4'-O-GlcA-7-O-GlcA Apigenin (NMR) with the InChIkey QBUOTXXACHDTNW-MWBUVXCNSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C27H26O17/c28-11-5-10(41-27-21(35)17(31)19(33)23(44-27)25(38)39)6-14-15(11)12(29)7-13(42-14)8-1-3-9(4-2-8)40-26-20(34)16(30)18(32)22(43-26)24(36)37/h1-7,16-23,26-28,30-35H,(H,36,37)(H,38,39)/t16-,17-,18-,19-,20+,21+,22-,23-,26+,27+/m0/s1
SMILES C1(=CC(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)C(O)=O)O)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C(O)=O
InChI Key QBUOTXXACHDTNW-MWBUVXCNSA-N
Molecular Formula C27H26O17
Exact Mass 622.117 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-BS001227
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T12:33:22.047801
MetadataModified 2024-01-11T12:33:22.218172
MetadataPublished 2017-12-01
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
102152390 PubChem
92465 Brenda
J2.414.958G Nikkaji
LMPK12110361 LipidMaps
The data in this table is sourced from UniChem at EBI.