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3-Glu(1-2)Glu-28-Glu Hederagenin (NMR)

URL: https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BS-BS001127

Dataset description:

This MassBank record with Accession MSBNK-BS-BS001127 contains the MS2 mass spectrum of 3-Glu(1-2)Glu-28-Glu Hederagenin (NMR) with the InChIkey GOIICROVOYDKKG-RMOCACDQSA-N.

Source: 3-Glu(1-2)Glu-28-Glu Hederagenin (NMR)

Chemical Info

molecular Image

InChI	InChI=1S/C48H78O19/c1-43(2)13-15-48(42(61)67-40-37(60)34(57)31(54)25(19-50)63-40)16-14-46(5)22(23(48)17-43)7-8-28-44(3)11-10-29(45(4,21-52)27(44)9-12-47(28,46)6)65-41-38(35(58)32(55)26(20-51)64-41)66-39-36(59)33(56)30(53)24(18-49)62-39/h7,23-41,49-60H,8-21H2,1-6H3/t23-,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	C1[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[C@@H]8O[C@@H]([C@H]([C@@H]([C@H]8O)O)O)CO)O)O)CO
InChI Key	GOIICROVOYDKKG-RMOCACDQSA-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	4c3521d8-1265-4999-9492-646750f5e371
Package id	msbnk-bs-bs001127
Resource type	HTML
State	active