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

URL: https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BS-BS001147

Dataset description:

This MassBank record with Accession MSBNK-BS-BS001147 contains the MS2 mass spectrum of 3-(Rha(1-2)Glu(1-2)Glu-28-Glu Hederagenin (NMR) with the InChIkey RJAYNHZZCRJAEA-BUZSGSMCSA-N.

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

Chemical Info

molecular Image

InChI	InChI=1S/C54H88O23/c1-23-32(59)36(63)40(67)44(70-23)75-43-39(66)35(62)28(21-57)73-47(43)76-42-38(65)34(61)27(20-56)72-46(42)74-31-11-12-50(4)29(51(31,5)22-58)10-13-53(7)30(50)9-8-24-25-18-49(2,3)14-16-54(25,17-15-52(24,53)6)48(69)77-45-41(68)37(64)33(60)26(19-55)71-45/h8,23,25-47,55-68H,9-22H2,1-7H3/t23-,25-,26+,27+,28+,29?,30?,31-,32-,33+,34+,35+,36+,37-,38-,39-,40+,41+,42+,43+,44-,45-,46-,47-,50-,51-,52+,53+,54-/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[C@@H]9O[C@H]([C@@H]([C@H]([C@H]9O)O)O)C)O)O)CO)O)O)CO
InChI Key	RJAYNHZZCRJAEA-BUZSGSMCSA-N
Molecular Formula	C54H88O23
Exact Mass	1104.572 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	5f343274-009b-43f7-8f5a-b379901f7485
Package id	msbnk-bs-bs001147
Resource type	HTML
State	active