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3-Glu(1-2)GluA Soyasapogenol B (NMR)

URL: https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BS-BS001123

Dataset description:

This MassBank record with Accession MSBNK-BS-BS001123 contains the MS2 mass spectrum of 3-Glu(1-2)GluA Soyasapogenol B (NMR) with the InChIkey OKIHRVKXRCAJFQ-OFOMSTTESA-N.

Source: 3-Glu(1-2)GluA Soyasapogenol B (NMR)

Chemical Info

molecular Image

InChI	InChI=1S/C42H68O14/c1-37(2)16-21-20-8-9-24-39(4)12-11-26(40(5,19-44)23(39)10-13-42(24,7)41(20,6)15-14-38(21,3)25(45)17-37)54-36-33(30(49)29(48)32(55-36)34(51)52)56-35-31(50)28(47)27(46)22(18-43)53-35/h8,21-33,35-36,43-50H,9-19H2,1-7H3,(H,51,52)/t21-,22+,23?,24?,25+,26-,27+,28-,29-,30-,31+,32-,33+,35-,36+,38+,39-,40+,41+,42+/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)O)O)CO)O)O)C(O)=O
InChI Key	OKIHRVKXRCAJFQ-OFOMSTTESA-N
Molecular Formula	C42H68O14
Exact Mass	796.461 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	1b85421f-b06e-4687-ba24-bcbfe22f911e
Package id	msbnk-bs-bs001123
Resource type	HTML
State	active