Dataset

3-(6'-O-Malonyl)-Glu-28-Glu Medicagenic acid (NMR)

This MassBank record with Accession MSBNK-BS-BS001017 contains the MS2 mass spectrum of 3-(6'-O-Malonyl)-Glu-28-Glu Medicagenic acid (NMR) with the InChIkey YOXRCWBQUFOFDB-DELBEMASSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C45H68O19/c1-40(2)11-13-45(39(59)64-37-34(56)31(53)29(51)23(18-46)61-37)14-12-42(4)20(21(45)16-40)7-8-25-41(3)17-22(47)35(44(6,38(57)58)26(41)9-10-43(25,42)5)63-36-33(55)32(54)30(52)24(62-36)19-60-28(50)15-27(48)49/h7,21-26,29-37,46-47,51-56H,8-19H2,1-6H3,(H,48,49)(H,57,58)/t21-,22-,23+,24+,25?,26?,29+,30+,31-,32-,33+,34+,35-,36-,37-,41+,42+,43+,44-,45-/m0/s1
SMILES [C@H]1([C@@H]([C@@](C2[C@](C1)(C3[C@@](CC2)([C@]4(C(=CC3)[C@]5([C@@](CC4)(CCC(C5)(C)C)C(O[C@@H]6O[C@@H]([C@H]([C@@H]([C@H]6O)O)O)CO)=O)[H])C)C)C)(C)C(=O)O)O[C@@H]7O[C@@H]([C@H]([C@@H]([C@H]7O)O)O)COC(CC(O)=O)=O)O
InChI Key YOXRCWBQUFOFDB-DELBEMASSA-N
Molecular Formula C45H68O19
Exact Mass 912.436 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-BS001017
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T12:36:15.511770
MetadataModified 2024-01-11T12:36:15.676287
MetadataPublished 2017-12-01
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
134782099 PubChem
The data in this table is sourced from UniChem at EBI.