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

URL: https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BS-BS001009

Dataset description:

This MassBank record with Accession MSBNK-BS-BS001009 contains the MS2 mass spectrum of 3-Glu-28-Xyl(1-4)[Api(1-3)]Rha(1-2)Ara Medicagenic acid (NMR) with the InChIkey...

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

Chemical Info

molecular Image

InChI	InChI=1S/C57H90O27/c1-23-39(80-44-36(67)32(63)27(61)19-75-44)40(81-48-42(70)57(74,21-59)22-77-48)38(69)46(78-23)82-41-33(64)28(62)20-76-47(41)84-50(73)56-14-12-51(2,3)16-25(56)24-8-9-30-52(4)17-26(60)43(83-45-37(68)35(66)34(65)29(18-58)79-45)55(7,49(71)72)31(52)10-11-54(30,6)53(24,5)13-15-56/h8,23,25-48,58-70,74H,9-22H2,1-7H3,(H,71,72)/t23-,25-,26-,27+,28-,29+,30?,31?,32-,33-,34+,35-,36+,37+,38+,39-,40-,41+,42-,43-,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)CO)O
InChI Key	ADIBRWUTYMYVDH-DUIVSVLLSA-N
Molecular Formula	C57H90O27
Exact Mass	1206.567 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	042ce930-c9c2-4de3-b099-64974509a376
Package id	msbnk-bs-bs001009
Resource type	HTML
State	active