Dataset

6'-Malonyl Ononin (NMR)

This MassBank record with Accession MSBNK-BS-BS001013 contains the MS2 mass spectrum of 6'-Malonyl Ononin (NMR) with the InChIkey RDTAGQKYPGLCBK-GOZZSVHWSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C25H24O12/c1-33-13-4-2-12(3-5-13)16-10-34-17-8-14(6-7-15(17)21(16)29)36-25-24(32)23(31)22(30)18(37-25)11-35-20(28)9-19(26)27/h2-8,10,18,22-25,30-32H,9,11H2,1H3,(H,26,27)/t18-,22-,23+,24-,25-/m1/s1
SMILES C1(=CC=C2C(=C1)OC=C(C2=O)C3=CC=C(OC)C=C3)O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)COC(CC(O)=O)=O
InChI Key RDTAGQKYPGLCBK-GOZZSVHWSA-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-BS001013
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T12:37:05.588258
MetadataModified 2024-01-11T12:37:05.772673
MetadataPublished 2017-12-01
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
C16222 KEGG Ligand
12812300 eMolecules
MCULE-1342930058 Mcule
CHEMBL3426808 ChEMBL
80389 ChEBI
ZINC000030730383 ZINC
MTBLC80389 Metabolights
109781 Brenda
70070064 NMRShiftDB
LMPK12050020 LipidMaps
J642.114H Nikkaji
23724663 PubChem
The data in this table is sourced from UniChem at EBI.