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

URL: https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BS-BS001227

Dataset description:

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.

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

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

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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	8197dcbe-0be6-410f-8f78-d6fcd934aed7
Package id	msbnk-bs-bs001227
Resource type	HTML
State	active