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

URL: https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BS-BS001079

Dataset description:

This MassBank record with Accession MSBNK-BS-BS001079 contains the MS2 mass spectrum of 4'-O-(2'-E-Coumaroyl GluA)(1-2)GluA) Apigenin (NMR) with the InChIkey NCJNNMWJQIKYLO-FRVSQPBBSA-N.

Source: 4'-O-(2'-E-Coumaroyl GluA)(1-2)GluA) Apigenin (NMR)

Chemical Info

molecular Image

InChI	InChI=1S/C36H32O19/c37-16-6-1-14(2-7-16)3-10-23(41)52-31-27(44)25(42)30(34(48)49)54-36(31)55-32-28(45)26(43)29(33(46)47)53-35(32)50-18-8-4-15(5-9-18)21-13-20(40)24-19(39)11-17(38)12-22(24)51-21/h1-13,25-32,35-39,42-45H,(H,46,47)(H,48,49)/b10-3+/t25-,26-,27-,28-,29-,30-,31+,32+,35+,36-/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=C6)O)=O)O)O)O)O
InChI Key	NCJNNMWJQIKYLO-FRVSQPBBSA-N
Molecular Formula	C36H32O19
Exact Mass	768.154 g/mol

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Additional Information

Field	Value
Data last updated	January 11, 2024
Metadata last updated	January 11, 2024
Created	January 11, 2024
Format	HTML
License	Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)
Id	d942a6af-23c1-45f3-91da-606ae2251520
Package id	msbnk-bs-bs001079
Resource type	HTML
State	active