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3-(Glucosyl(1-2) glucuronyl)-22-DDMP...

URL: https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BS-BS001117

Dataset description:

This MassBank record with Accession MSBNK-BS-BS001117 contains the MS mass spectrum of 3-(Glucosyl(1-2) glucuronyl)-22-DDMP Soyasapogenol B (NMR) with the InChIkey...

Source: 3-(Glucosyl(1-2) glucuronyl)-22-DDMP Soyasapogenol B (NMR)

Chemical Info

molecular Image

InChI	InChI=1S/C48H74O17/c1-22-32(52)25(51)17-31(60-22)62-30-19-43(2,3)18-24-23-9-10-28-45(5)13-12-29(46(6,21-50)27(45)11-14-48(28,8)47(23,7)16-15-44(24,30)4)63-42-39(36(56)35(55)38(64-42)40(58)59)65-41-37(57)34(54)33(53)26(20-49)61-41/h9,24,26-31,33-39,41-42,49-50,52-57H,10-21H2,1-8H3,(H,58,59)/t24-,26+,27?,28?,29-,30+,31+,33+,34-,35-,36-,37+,38-,39+,41-,42+,44+,45-,46+,47+,48+/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]6OC(=C(C(C6)=O)O)C)C)[H])C)C)C)(CO)C)O[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)O)CO)O)O)C(O)=O
InChI Key	OJLGASCOGOIOJR-OASJHIPRSA-N
Molecular Formula	C48H74O17
Exact Mass	922.493 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	0420a044-e978-4702-b315-f0dfe710ce5b
Package id	msbnk-bs-bs001117
Resource type	HTML
State	active