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3-Glu(1,3)Glu-28-Glu Bayogenin (NMR)

URL: https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BS-BS001152

Dataset description:

This MassBank record with Accession MSBNK-BS-BS001152 contains the MS2 mass spectrum of 3-Glu(1,3)Glu-28-Glu Bayogenin (NMR) with the InChIkey MWAZVBLWMOGSFL-IRLZNWNJSA-N.

Source: 3-Glu(1,3)Glu-28-Glu Bayogenin (NMR)

Chemical Info

molecular Image

InChI	InChI=1S/C48H78O20/c1-43(2)11-13-48(42(62)68-40-35(60)33(58)30(55)25(18-50)64-40)14-12-46(5)21(22(48)15-43)7-8-28-44(3)16-23(53)38(45(4,20-52)27(44)9-10-47(28,46)6)67-41-36(61)37(31(56)26(19-51)65-41)66-39-34(59)32(57)29(54)24(17-49)63-39/h7,22-41,49-61H,8-20H2,1-6H3/t22-,23-,24+,25+,26+,27?,28?,29+,30+,31+,32-,33-,34+,35+,36+,37-,38-,39-,40-,41-,44-,45-,46+,47+,48-/m0/s1
SMILES	[C@H]1([C@@H]([C@@](C2[C@](C1)(C3[C@@](CC2)([C@]4(C(=CC3)[C@]5([C@@](CC4)(CCC(C5)(C)C)C(O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)=O)[H])C)C)C)(C)CO)O[C@@H]7O[C@@H]([C@H]([C@@H]([C@H]7O)O[C@@H]8O[C@@H]([C@H]([C@@H]([C@H]8O)O)O)CO)O)CO)O
InChI Key	MWAZVBLWMOGSFL-IRLZNWNJSA-N
Molecular Formula	C48H78O20
Exact Mass	974.509 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	75410645-0608-42d5-b3df-f8c2407cbf74
Package id	msbnk-bs-bs001152
Resource type	HTML
State	active