Dataset

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

This MassBank record with Accession MSBNK-BS-BS001169 contains the MS2 mass spectrum of 3-Glu-28-Xyl(1-4)Rha(1-2)Ara Medicagenic acid (NMR) with the InChIkey VHMKOKUNAPLSBJ-GQVSKFISSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C52H82O23/c1-21-38(72-41-35(62)30(57)25(55)19-68-41)34(61)37(64)42(70-21)73-39-31(58)26(56)20-69-44(39)75-46(67)52-14-12-47(2,3)16-23(52)22-8-9-28-48(4)17-24(54)40(74-43-36(63)33(60)32(59)27(18-53)71-43)51(7,45(65)66)29(48)10-11-50(28,6)49(22,5)13-15-52/h8,21,23-44,53-64H,9-20H2,1-7H3,(H,65,66)/t21-,23-,24-,25+,26-,27+,28?,29?,30-,31-,32+,33-,34-,35+,36+,37+,38-,39+,40-,41-,42-,43-,44-,48+,49+,50+,51-,52-/m0/s1
SMILES C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2OC(=O)[C@@]34CC[C@@]5(C(=CCC6[C@]5(CCC7[C@@]6(C[C@@H]([C@@H]([C@@]7(C)C(=O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C)C)[C@@H]3CC(CC4)(C)C)C)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O
InChI Key VHMKOKUNAPLSBJ-GQVSKFISSA-N
Molecular Formula C52H82O23
Exact Mass 1074.525 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BS-BS001169
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T12:35:56.461857
MetadataModified 2024-01-11T12:35:56.634685
MetadataPublished 2017-12-01
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
134773062 PubChem
The data in this table is sourced from UniChem at EBI.