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3-Rha-Gal-GluA-22-DDMP Soyasaponenol B (NMR)

URL: https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BS-BS001105

Dataset description:

This MassBank record with Accession MSBNK-BS-BS001105 contains the MS2 mass spectrum of 3-Rha-Gal-GluA-22-DDMP Soyasaponenol B (NMR) with the InChIkey ONAAMCDHQSWPDU-NVXZJFILSA-N.

Source: 3-Rha-Gal-GluA-22-DDMP Soyasaponenol B (NMR)

Chemical Info

molecular Image

InChI	InChI=1S/C54H84O21/c1-23-34(58)27(57)18-33(68-23)71-32-20-49(3,4)19-26-25-10-11-30-51(6)14-13-31(52(7,22-56)29(51)12-15-54(30,9)53(25,8)17-16-50(26,32)5)72-48-44(40(64)39(63)42(73-48)45(66)67)75-47-43(38(62)36(60)28(21-55)70-47)74-46-41(65)37(61)35(59)24(2)69-46/h10,24,26,28-33,35-44,46-48,55-56,58-65H,11-22H2,1-9H3,(H,66,67)/t24-,26-,28+,29?,30?,31-,32+,33?,35-,36-,37+,38-,39-,40-,41+,42-,43+,44+,46-,47-,48+,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)([C@@H](CC(C5)(C)C)OC6OC(=C(C(C6)=O)O)C)C)[H])C)C)C)(CO)C)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)C(=O)O
InChI Key	ONAAMCDHQSWPDU-NVXZJFILSA-N
Molecular Formula	C54H84O21
Exact Mass	1068.551 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	f6d46338-4fe8-4db1-9050-f3fb85ed111e
Package id	msbnk-bs-bs001105
Resource type	HTML
State	active