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3-GluA-28-Xyl(1-4)Rha(1-2)Ara Medicagenic acid (NMR)

URL: https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BS-BS001001

Dataset description:

This MassBank record with Accession MSBNK-BS-BS001001 contains the MS mass spectrum of 3-GluA-28-Xyl(1-4)Rha(1-2)Ara Medicagenic acid (NMR) with the InChIkey RPWKGRUCXRZSSG-YJCAFWCGSA-N.

Source: 3-GluA-28-Xyl(1-4)Rha(1-2)Ara Medicagenic acid (NMR)

Chemical Info

molecular Image

InChI	InChI=1S/C52H80O24/c1-20-36(72-41-33(61)28(56)24(54)18-69-41)32(60)35(63)42(71-20)74-38-29(57)25(55)19-70-44(38)76-46(68)52-14-12-47(2,3)16-22(52)21-8-9-26-48(4)17-23(53)39(75-43-34(62)30(58)31(59)37(73-43)40(64)65)51(7,45(66)67)27(48)10-11-50(26,6)49(21,5)13-15-52/h8,20,22-39,41-44,53-63H,9-19H2,1-7H3,(H,64,65)(H,66,67)/t20-,22-,23-,24+,25-,26?,27?,28-,29-,30-,31-,32-,33+,34+,35+,36-,37-,38+,39-,41-,42-,43-,44-,48+,49+,50+,51-,52-/m0/s1
SMILES	[C@H]1([C@@H]([C@@](C(=O)O)(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](CO6)O)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)O)=O)[H])C)C)C)C)O[C@@H]9O[C@@H]([C@H]([C@@H]([C@H]9O)O)O)C(O)=O)O
InChI Key	RPWKGRUCXRZSSG-YJCAFWCGSA-N
Molecular Formula	C52H80O24
Exact Mass	1088.504 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	a2467881-b0f5-4f68-b826-c32ff521f19a
Package id	msbnk-bs-bs001001
Resource type	HTML
State	active