Dataset

Medicagenic acid base + O-Hex

This MassBank record with Accession MSBNK-RIKEN-PR308899 contains the MS2 mass spectrum of Medicagenic acid base + O-Hex with the InChIkey XCHARIIIZLLEBL-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C36H56O11/c1-31(2)11-13-36(30(44)45)14-12-33(4)18(19(36)15-31)7-8-22-32(3)16-20(38)27(35(6,29(42)43)23(32)9-10-34(22,33)5)47-28-26(41)25(40)24(39)21(17-37)46-28/h7,19-28,37-41H,8-17H2,1-6H3,(H,42,43)(H,44,45)
SMILES O=C(O)C6(C)(C(OC1OC(CO)C(O)C(O)C1(O))C(O)CC5(C)(C6(CCC3(C)(C5(CC=C2C4CC(C)(C)CCC4(C(=O)O)(CCC23(C)))))))
InChI Key XCHARIIIZLLEBL-UHFFFAOYSA-N
Molecular Formula C36H56O11
Exact Mass 664.833 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-RIKEN-PR308899
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T19:27:12.021783
MetadataModified 2025-02-09T18:23:01.022995
MetadataPublished 2019-03-28
Related Molecule
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
60055686 NMRShiftDB
13732714 PubChem
HMDB0034552 Human Metabolome Database
168949 ChEBI
The data in this table is sourced from UniChem at EBI.