Dataset

4-Malonyl ononin (NMR)

This MassBank record with Accession MSBNK-BS-BS001173 contains the MS2 mass spectrum of 4-Malonyl ononin (NMR) with the InChIkey QMHKWODSZRYFTD-FSIWAFGDSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C25H24O12/c1-33-13-4-2-12(3-5-13)16-11-34-17-8-14(6-7-15(17)21(16)30)35-25-23(32)22(31)24(18(10-26)36-25)37-20(29)9-19(27)28/h2-8,11,18,22-26,31-32H,9-10H2,1H3,(H,27,28)/t18-,22-,23-,24-,25-/m1/s1
SMILES C1(=CC=C2C(=C1)OC=C(C2=O)C3=CC=C(C=C3)OC)O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)OC(=O)CC(O)=O)CO
InChI Key QMHKWODSZRYFTD-FSIWAFGDSA-N
Molecular Formula C25H24O12
Exact Mass 516.127 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-BS001173
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T12:39:03.015411
MetadataModified 2024-01-11T12:39:03.171393
MetadataPublished 2017-12-01
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
101350244 PubChem
J2.092.381D Nikkaji
The data in this table is sourced from UniChem at EBI.