Go to resource

3-Glu(1-3)Glu-28-Glu Medicagenic acid (NMR)

URL: https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BS-BS001141

Dataset description:

This MassBank record with Accession MSBNK-BS-BS001141 contains the MS2 mass spectrum of 3-Glu(1-3)Glu-28-Glu Medicagenic acid (NMR) with the InChIkey SMFAQKPDVMYQGA-GRUAOQMWSA-N.

Source: 3-Glu(1-3)Glu-28-Glu Medicagenic acid (NMR)

Chemical Info

molecular Image

InChI	InChI=1S/C48H76O21/c1-43(2)11-13-48(42(63)69-39-34(59)32(57)29(54)24(18-50)65-39)14-12-45(4)20(21(48)15-43)7-8-26-44(3)16-22(52)37(47(6,41(61)62)27(44)9-10-46(26,45)5)68-40-35(60)36(30(55)25(19-51)66-40)67-38-33(58)31(56)28(53)23(17-49)64-38/h7,21-40,49-60H,8-19H2,1-6H3,(H,61,62)/t21-,22-,23+,24+,25+,26+,27+,28+,29+,30+,31-,32-,33+,34+,35+,36-,37-,38-,39-,40-,44+,45+,46+,47-,48-/m0/s1
SMILES	O=C(O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)[C@]38[C@H](C2=CC[C@H]4[C@@]([C@]2(C)CC3)(C)CC[C@@H]5[C@]4(C)C[C@@H]([C@@H]([C@]5(C(=O)O)C)O[C@H]7[C@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O6)[C@H](O)[C@@H](CO)O7)O)CC(C)(C)CC8
InChI Key	SMFAQKPDVMYQGA-GRUAOQMWSA-N
Molecular Formula	C48H76O21
Exact Mass	988.488 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	4813dbc1-1b4f-4086-8511-5cb840db4ff3
Package id	msbnk-bs-bs001141
Resource type	HTML
State	active