Go to resource

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

URL: https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BS-BS001000

Dataset description:

This MassBank record with Accession MSBNK-BS-BS001000 contains the MS2 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

There are no views created for this resource yet.

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	e904feef-6d32-433e-b36b-ff5c895c8746
Package id	msbnk-bs-bs001000
Resource type	HTML
State	active