Dataset

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

This MassBank record with Accession MSBNK-BS-BS001159 contains the MS2 mass spectrum of 3-Glu-28-Glu Medicagenic acid (NMR) with the InChIkey LFWLYNKBYSIXAH-UFPRFPELSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C42H66O16/c1-37(2)11-13-42(36(54)58-34-31(51)29(49)27(47)23(18-44)56-34)14-12-39(4)19(20(42)15-37)7-8-24-38(3)16-21(45)32(41(6,35(52)53)25(38)9-10-40(24,39)5)57-33-30(50)28(48)26(46)22(17-43)55-33/h7,20-34,43-51H,8-18H2,1-6H3,(H,52,53)/t20-,21-,22+,23+,24?,25?,26+,27+,28-,29-,30+,31+,32-,33-,34-,38+,39+,40+,41-,42-/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]([C@H](O6)CO)O)O)O)=O)[H])C)C)C)C)O[C@@H]7O[C@@H]([C@H]([C@@H]([C@H]7O)O)O)CO)O
InChI Key LFWLYNKBYSIXAH-UFPRFPELSA-N
Molecular Formula C42H66O16
Exact Mass 826.435 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-BS001159
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T12:37:07.635614
MetadataModified 2024-01-11T12:37:07.844373
MetadataPublished 2017-12-01
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
134746405 PubChem
The data in this table is sourced from UniChem at EBI.