Dataset

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

Chemical Info

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=C(C(OC)=C6)O)=O)O)O)O)O
InChI Key	LNCLTICCQWMCNS-OJBICJBZSA-N
Molecular Formula	C37H34O20
Exact Mass	798.164 g/mol

Data and Resources

• 4'-O-(2'-E-Feruloyl GluA(1-2)GluA) Apigenin (NMR)HTML
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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by-nc-sa/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BS-BS001085
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T12:36:38.044109
MetadataModified	2024-01-11T12:36:38.205281
MetadataPublished	2017-12-01

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
ZINC000255227052	ZINC
70048654	NMRShiftDB
LMPK12110405	LipidMaps
134747237	PubChem
The data in this table is sourced from UniChem at EBI.