Dataset

7-Glu tricin (NMR)

This MassBank record with Accession MSBNK-BS-BS001133 contains the MS mass spectrum of 7-Glu tricin (NMR) with the InChIkey JGXFMIJHKASCIZ-LDBVRRDLSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C23H24O12/c1-31-15-3-9(4-16(32-2)19(15)27)13-7-12(26)18-11(25)5-10(6-14(18)34-13)33-23-22(30)21(29)20(28)17(8-24)35-23/h3-7,17,20-25,27-30H,8H2,1-2H3/t17-,20-,21+,22-,23-/m1/s1
SMILES C1(=CC(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C(=C3)OC)O)OC)O)O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)CO
InChI Key JGXFMIJHKASCIZ-LDBVRRDLSA-N
Molecular Formula C23H24O12
Exact Mass 492.127 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-BS001133
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T12:36:00.671470
MetadataModified 2024-01-11T12:36:00.825118
MetadataPublished 2017-12-01
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
5322022 PubChem
SCHEMBL2430330 SureChEMBL
16730350 PubChem: Thomson Pharma
LMPK12110860 LipidMaps
60022726 NMRShiftDB
ZINC000031169959 ZINC
131776 ChEBI
MTBLC131776 Metabolights
J94.459I Nikkaji
The data in this table is sourced from UniChem at EBI.