Go to resource

3-GluA-28-Xyl(1-4)[Api(1-3)]Rha(1-2)Ara...

URL: https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BS-BS001005

Dataset description:

This MassBank record with Accession MSBNK-BS-BS001005 contains the MS2 mass spectrum of 3-GluA-28-Xyl(1-4)[Api(1-3)]Rha(1-2)Ara Medicagenic acid (NMR) with the InChIkey...

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

Chemical Info

molecular Image

InChI	InChI=1S/C57H88O28/c1-22-37(80-44-34(66)30(62)26(60)18-76-44)38(81-48-41(69)57(75,20-58)21-78-48)36(68)46(79-22)83-40-31(63)27(61)19-77-47(40)85-50(74)56-14-12-51(2,3)16-24(56)23-8-9-28-52(4)17-25(59)42(84-45-35(67)32(64)33(65)39(82-45)43(70)71)55(7,49(72)73)29(52)10-11-54(28,6)53(23,5)13-15-56/h8,22,24-42,44-48,58-69,75H,9-21H2,1-7H3,(H,70,71)(H,72,73)/t22-,24-,25-,26+,27-,28?,29?,30-,31-,32-,33-,34+,35+,36+,37-,38-,39-,40+,41-,42-,44-,45-,46-,47-,48-,52+,53+,54+,55-,56-,57+/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[C@@H]9OC[C@]([C@H]9O)(O)CO)O)=O)[H])C)C)C)C)O[C@@H]%10O[C@@H]([C@H]([C@@H]([C@H]%10O)O)O)C(O)=O)O
InChI Key	MOBNVBHCGSZLDY-VBYBTYMUSA-N
Molecular Formula	C57H88O28
Exact Mass	1220.546 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	22606ea4-e4f2-4396-81c6-3f6fb00e71d1
Package id	msbnk-bs-bs001005
Resource type	HTML
State	active