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Saikosaponin b2

URL: https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN-PR303854

Dataset description:

This MassBank record with Accession MSBNK-RIKEN-PR303854 contains the MS2 mass spectrum of Saikosaponin b2 with the InChIkey WRYJYFCCMSVEPQ-ORAXXRKOSA-N.

Source: Saikosaponin b2

Chemical Info

molecular Image

InChI	InChI=1S/C42H68O13/c1-21-29(47)34(55-35-32(50)31(49)30(48)24(18-43)53-35)33(51)36(52-21)54-28-11-12-38(4)25(39(28,5)19-44)10-13-40(6)26(38)9-8-22-23-16-37(2,3)14-15-42(23,20-45)27(46)17-41(22,40)7/h8-9,21,24-36,43-51H,10-20H2,1-7H3/t21-,24-,25-,26-,27-,28+,29+,30-,31+,32-,33-,34+,35+,36+,38+,39+,40-,41-,42-/m1/s1
SMILES	C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=CC3=C5CC(C)(C)CC[C@]5(CO)[C@H](O)C[C@@]43C)[C@]2(C)CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O
InChI Key	WRYJYFCCMSVEPQ-ORAXXRKOSA-N
Molecular Formula	C42H68O13
Exact Mass	780.993 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	518c3208-aa9c-4248-aec0-71a8579e4669
Package id	msbnk-riken-pr303854
Resource type	HTML
State	active