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3-(4'O-Malonyl)Rha(1-2)Gal(1-2)GluA-Soyasaponen...

URL: https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BS-BS001164

Dataset description:

This MassBank record with Accession MSBNK-BS-BS001164 contains the MS2 mass spectrum of 3-(4'O-Malonyl)Rha(1-2)Gal(1-2)GluA-Soyasaponenol B( NMR) with the InChIkey...

Source: 3-(4'O-Malonyl)Rha(1-2)Gal(1-2)GluA-Soyasaponenol B( NMR)

Chemical Info

molecular Image

InChI	InChI=1S/C51H80O21/c1-22-38(69-31(57)17-30(55)56)36(62)37(63)43(66-22)71-40-33(59)32(58)25(20-52)67-44(40)72-41-35(61)34(60)39(42(64)65)70-45(41)68-29-12-13-48(5)26(49(29,6)21-53)11-14-51(8)27(48)10-9-23-24-18-46(2,3)19-28(54)47(24,4)15-16-50(23,51)7/h9,22,24-29,32-41,43-45,52-54,58-63H,10-21H2,1-8H3,(H,55,56)(H,64,65)/t22-,24-,25+,26?,27?,28+,29-,32-,33-,34-,35-,36-,37+,38-,39-,40+,41+,43-,44-,45+,47+,48-,49+,50+,51+/m0/s1
SMILES	C1[C@@H]([C@@](C2[C@](C1)(C3[C@@](CC2)([C@]4(C(=CC3)[C@]5([C@@](CC4)([C@@H](CC(C5)(C)C)O)C)[H])C)C)C)(CO)C)O[C@@H]6O[C@@H]([C@H]([C@@H]([C@H]6O[C@@H]7O[C@@H]([C@@H]([C@@H]([C@H]7O[C@@H]8O[C@H]([C@@H]([C@H]([C@H]8O)O)OC(=O)CC(O)=O)C)O)O)CO)O)O)C(O)=O
InChI Key	UPFQKOYQKKVLFU-NJYNVVEYSA-N
Molecular Formula	C51H80O21
Exact Mass	1028.519 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	b3176565-eb3b-4f38-a3f7-383c9393320e
Package id	msbnk-bs-bs001164
Resource type	HTML
State	active