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
70070064 NMRShiftDB
LMPK12050020 LipidMaps
MTBLC80389 Metabolights
109781 Brenda
MolPort-006-668-380 MolPort
C16222 KEGG Ligand
12812300 eMolecules
80389 ChEBI
CHEMBL3426808 ChEMBL
MCULE-1342930058 Mcule
ZINC000030730383 ZINC
23724663 PubChem
J642.114H Nikkaji
The data in this table is sourced from UniChem at EBI.