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3-Glc-Gal-GlcUA-Soyasapogenol B

URL: https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BS-BS003413

Dataset description:

This MassBank record with Accession MSBNK-BS-BS003413 contains the MS2 mass spectrum of 3-Glc-Gal-GlcUA-Soyasapogenol B with the InChIkey WFRQIKSNAYYUJZ-BOZPSLMNSA-N.

Source: 3-Glc-Gal-GlcUA-Soyasapogenol B

Chemical Info

molecular Image

InChI	InChI=1S/C48H78O19/c1-43(2)16-22-21-8-9-26-45(4)12-11-28(46(5,20-51)25(45)10-13-48(26,7)47(21,6)15-14-44(22,3)27(52)17-43)64-42-38(34(58)33(57)36(65-42)39(60)61)67-41-37(32(56)30(54)24(19-50)63-41)66-40-35(59)31(55)29(53)23(18-49)62-40/h8,22-38,40-42,49-59H,9-20H2,1-7H3,(H,60,61)/t22-,23-,24-,25+,26+,27+,28-,29-,30+,31+,32+,33+,34+,35-,36+,37-,38-,40+,41+,42?,44+,45-,46+,47+,48+/m0/s1
SMILES	C1[C@@H]([C@]([C@]2([C@](C1)([C@@]3([C@@](CC2)([C@]4(C(=CC3)[C@]5([C@@](CC4)([C@@H](CC(C5)(C)C)O)C)[H])C)C)[H])C)[H])(C)CO)OC6O[C@H]([C@@H]([C@H]([C@@H]6O[C@@H]7[C@H]([C@@H]([C@@H]([C@@H](O7)CO)O)O)O[C@H]8O[C@H]([C@@H]([C@H]([C@@H]8O)O)O)CO)O)O)C(=O)O
InChI Key	WFRQIKSNAYYUJZ-BOZPSLMNSA-N
Molecular Formula	C48H78O19
Exact Mass	958.514 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	da4e3dd9-1a54-4da3-922a-a1cf374b7925
Package id	msbnk-bs-bs003413
Resource type	HTML
State	active