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3-Rha(1-2)Ara(1-2)GluA-22-DDMP Soyasaponenol B (NMR)

URL: https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BS-BS001211

Dataset description:

This MassBank record with Accession MSBNK-BS-BS001211 contains the MS2 mass spectrum of 3-Rha(1-2)Ara(1-2)GluA-22-DDMP Soyasaponenol B (NMR) with the InChIkey VWKBHQGCNGULAZ-SKAPVUIPSA-N.

Source: 3-Rha(1-2)Ara(1-2)GluA-22-DDMP Soyasaponenol B (NMR)

Chemical Info

molecular Image

InChI	InChI=1S/C53H82O20/c1-23-34(57)27(55)18-33(67-23)69-32-20-48(3,4)19-26-25-10-11-30-50(6)14-13-31(51(7,22-54)29(50)12-15-53(30,9)52(25,8)17-16-49(26,32)5)70-47-43(39(62)38(61)41(71-47)44(64)65)73-46-42(36(59)28(56)21-66-46)72-45-40(63)37(60)35(58)24(2)68-45/h10,24,26,28-33,35-43,45-47,54,56-63H,11-22H2,1-9H3,(H,64,65)/t24-,26-,28-,29+,30+,31-,32+,33?,35-,36-,37+,38-,39-,40+,41-,42+,43+,45-,46-,47+,49+,50-,51+,52+,53+/m0/s1
SMILES	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H]([C@@]4(C)CO)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7CC(C[C@H]8OC9CC(=O)C(=C(O9)C)O)(C)C)C)C)C)C)C(=O)O)O)O)O)O)O)O)O
InChI Key	VWKBHQGCNGULAZ-SKAPVUIPSA-N
Molecular Formula	C53H82O20
Exact Mass	1038.540 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	65dbe686-e125-4222-943e-2fe520f06112
Package id	msbnk-bs-bs001211
Resource type	HTML
State	active